- 中文别名：阿米替林
- 中文释义：阿米替林;3-(10,11-二氢-5H-二苯并[a,d]环庚烯-5-亚基)-N,N-二甲基-1-丙胺
- 英文别名：amitriptyline;
3-(5,6-dihydrodibenzo[2,1-b:2',1'-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine;
3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine - cas No.：50-48-6
- 分子式：
C20H23N
- 分子量：277.41
- 精确分子量：277.18300
- PSA：3.24000
- InChI：InChI=1/C20H23N.Na.H/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;;/h3-6,8-12H,7,13-15H2,1-2H3;;/rC20H23N.HNa/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H
- 分子结构式：
物化性质
- 密度：
- 1.076g/cm3
- 熔点：
- 196-197°C
- 沸点：
- 398.2ºC at 760mmHg
- 闪点：
- 174ºC
- 水溶解性：
- 9.7 mg/mL
- 其它信息：
1. 性状：不确定
2. 密度（g/mL,25/4℃）：不确定
3. 相对蒸汽密度（g/mL,空气=1）：不确定
4. 熔点（ºC）：196-197°C
5. 沸点（ºC,常压）：不确定
6. 沸点（ºC, 5.2 kPa）：不确定
7. 折射率：不确定
8. 闪点（ºC）：不确定
9. 比旋光度（º）：不确定
10. 自燃点或引燃温度（ºC）：不确定
11. 蒸气压（kPa,25 ºC）：不确定
12. 饱和蒸气压（kPa,60 ºC）：不确定
13. 燃烧热（KJ/mol）：不确定
14. 临界温度（ºC）：不确定
15. 临界压力（KPa）：不确定
16. 油水（辛醇/水）分配系数的对数值：不确定
17. 爆炸上限（%,V/V）：不确定
18. 爆炸下限（%,V/V）：不确定
19. 溶解性：水溶解性9.7 mg/mL
安全信息
- 密度：
- 1.076g/cm3
- 熔点：
- 196-197°C
- 沸点：
- 398.2ºC at 760mmHg
- 闪点：
- 174ºC
- 水溶解性：
- 9.7 mg/mL
- 其它信息：
1. 性状：不确定
2. 密度（g/mL,25/4℃）：不确定
3. 相对蒸汽密度（g/mL,空气=1）：不确定
4. 熔点（ºC）：196-197°C
5. 沸点（ºC,常压）：不确定
6. 沸点（ºC, 5.2 kPa）：不确定
7. 折射率：不确定
8. 闪点（ºC）：不确定
9. 比旋光度（º）：不确定
10. 自燃点或引燃温度（ºC）：不确定
11. 蒸气压（kPa,25 ºC）：不确定
12. 饱和蒸气压（kPa,60 ºC）：不确定
13. 燃烧热（KJ/mol）：不确定
14. 临界温度（ºC）：不确定
15. 临界压力（KPa）：不确定
16. 油水（辛醇/水）分配系数的对数值：不确定
17. 爆炸上限（%,V/V）：不确定
18. 爆炸下限（%,V/V）：不确定
19. 溶解性：水溶解性9.7 mg/mL
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- HO9275000
- CHEMICAL NAME :
- 5H-Dibenzo(a,d)cycloheptene-delta(sup 5),gamma-propylamine, 10,11-dihydro-N,N-dimethyl-
- CAS REGISTRY NUMBER :
- 50-48-6
- LAST UPDATED :
- 199706
- DATA ITEMS CITED :
- 31
- MOLECULAR FORMULA :
- C20-H23-N
- MOLECULAR WEIGHT :
- 277.44
- WISWESSER LINE NOTATION :
- L C676 BY&T&J BU3N1&1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 84 mg/kg
- TOXIC EFFECTS :
- Cardiac - EKG changes not diagnostic of specified effects
- REFERENCE :
- JJTOEX Japanese Journal of Toxicology. (Yakugyo Jihosha, Hokushin Bldg., 2-36 Jinbo-cho, Kanda, Chiyoda-ku, Tokyo, 101, Japan) V.1- 1988- Volume(issue)/page/year: 5,69,1992
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 60 mg/kg
- TOXIC EFFECTS :
- Cardiac - arrhythmias (including changes in conduction) Cardiac - change in rate Vascular - BP lowering not characterized in autonomic section
- REFERENCE :
- JTCTDW Journal of Toxicology, Clinical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.19- 1982- Volume(issue)/page/year: 19,67,1982
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - child
- DOSE/DURATION :
- 4500 ug/kg
- TOXIC EFFECTS :
- Behavioral - sleep
- REFERENCE :
- BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 3,663,1967
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 16800 ug/kg/2W-I
- TOXIC EFFECTS :
- Peripheral Nerve and Sensation - paresthesis Behavioral - headache
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,426,1968
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human
- DOSE/DURATION :
- 14 mg/kg
- TOXIC EFFECTS :
- Cardiac - other changes
- REFERENCE :
- PSDTAP Proceedings of the European Society for the Study of Drug Toxicity. (Princeton, NJ 08540) V.1-15, 1963-74. For publisher information, see PESTD5. Volume(issue)/page/year: 6,171,1965
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - infant
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Cardiac - change in rate Behavioral - muscle contraction or spasticity
- REFERENCE :
- AJDCAI American Journal of Diseases of Children. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1-80(3), 1911-50; V.100- 1960- Volume(issue)/page/year: 130,507,1976
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 29 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 9,257,1990
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 13500 ug/kg/3D-C
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,390,1968
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intramuscular
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 240 ug/kg/36H-C
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 1,390,1968
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 45 mg/kg/21D
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity) Cardiac - change in rate
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 2,1202,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 320 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia Gastrointestinal - changes in structure or function of salivary glands
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 15,863,1965
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 72 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- PJPPAA Polish Journal of Pharmacology and Pharmacy. (ARS Polona, POB 1001, 00-068 Warsaw 1, Poland) V.25- 1973- Volume(issue)/page/year: 27,503,1975
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 140 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 26,459,1971
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 48400 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 53(4),19,1990
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 100 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- USXXAM United States Patent Document. (U.S. Patent Office, Box 9, Washington, DC 20231) Volume(issue)/page/year: #4605673
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 16 mg/kg
- TOXIC EFFECTS :
- Behavioral - changes in motor activity (specific assay)
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 17,65,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 80 mg/kg
- TOXIC EFFECTS :
- Autonomic Nervous System - smooth muscle relaxant (mechanism undefined, spasmolytic)
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 10,418,1967
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - muscle contraction or spasticity Lungs, Thorax, or Respiration - other changes
- REFERENCE :
- PHMCAA Pharmacologist. (American Soc. for Pharmacology and Experimental Therapeutics, 9650 Rockville Pike, Bethesda, MD 20014) V.1- 1959- Volume(issue)/page/year: 11,283,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 58700 ug/kg
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - cyanosis
- REFERENCE :
- JTCTDW Journal of Toxicology, Clinical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.19- 1982- Volume(issue)/page/year: 19,321,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 8600 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 15,863,1965
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - guinea pig
- DOSE/DURATION :
- 35 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 8,949,1983 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 5760 mg/kg/22W-I
- TOXIC EFFECTS :
- Cardiac - EKG changes not diagnostic of specified effects Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
- REFERENCE :
- ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 30,1709,1980
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 62500 ug/kg/30D-I
- TOXIC EFFECTS :
- Liver - other changes Kidney, Ureter, Bladder - other changes in urine composition Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - other Enzymes
- REFERENCE :
- TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85, Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 75,63,1992 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 75 mg/kg
- SEX/DURATION :
- female 4-18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- JNMDBO Journal of Medicine (Westbury, NY). (PJD Pub., Ltd., POB 966, Westbury, NY 11590) V.1- 1970- Volume(issue)/page/year: 2,271,1971
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 504 mg/kg
- SEX/DURATION :
- female 6-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
- REFERENCE :
- PSDTAP Proceedings of the European Society for the Study of Drug Toxicity. (Princeton, NJ 08540) V.1-15, 1963-74. For publisher information, see PESTD5. Volume(issue)/page/year: 10,235,1969
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 252 mg/kg
- SEX/DURATION :
- female 6-14 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
- REFERENCE :
- PSDTAP Proceedings of the European Society for the Study of Drug Toxicity. (Princeton, NJ 08540) V.1-15, 1963-74. For publisher information, see PESTD5. Volume(issue)/page/year: 10,235,1969
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 540 mg/kg
- SEX/DURATION :
- female 8-16 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - other developmental abnormalities Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
- REFERENCE :
- PSDTAP Proceedings of the European Society for the Study of Drug Toxicity. (Princeton, NJ 08540) V.1-15, 1963-74. For publisher information, see PESTD5. Volume(issue)/page/year: 10,235,1969 *** REVIEWS *** TOXICOLOGY REVIEW DICPBB Drug Intelligence and Clinical Pharmacy. (POB 42435, Cincinnati, OH 45242) V.3- 1969- Volume(issue)/page/year: 8,690,1974 TOXICOLOGY REVIEW CLCHAU Clinical Chemistry (Winston-Salem, NC). (American Assoc. for Clinical Chemistry, 1725 K St., NW, Washington, DC 20006) V.1- 1955- Volume(issue)/page/year: 19,361,1973 TOXICOLOGY REVIEW CTOXAO Clinical Toxicology. (New York, NY) V.1-18, 1968-81. For publisher information, see JTCTDW. Volume(issue)/page/year: 2,403,1969 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3816 No. of Facilities: 7 (estimated) No. of Industries: 1 No. of Occupations: 8 No. of Employees: 3157 (estimated) No. of Female Employees: 1154 (estimated)
海关数据
中国海关编码：2921499090
- 概述：
- 2921499090 其他芳香单胺及衍生物及它们的盐. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
- 申报要素：
- 品名, 成分含量, 用途
- 摘要/Summary：
- 2921499090 other aromatic monoamines and their derivatives; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：88.7
2、 摩尔体积（cm3/mol）：262.7
3、 等张比容（90.2K）：684.4
4、 表面张力（dyne/cm）：47.3
5、 极化率（10-24cm3）：35.16
计算化学数据
1.疏水参数计算参考值（XlogP）:无
2.氢键供体数量:0
3.氢键受体数量:1
4.可旋转化学键数量:3
5.互变异构体数量:无
6.拓扑分子极性表面积3.2
7.重原子数量:21
8.表面电荷:0
9.复杂度:331
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:0
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1