- 中文别名：马来酸桂哌齐特
- 中文释义：马来酸桂哌齐特;1-[(1-吡咯烷甲酰)甲基]-4-(3,4,5-三甲氧基肉桂酰基)哌嗪顺丁烯二酸盐;(E)-1-{4-[(3,4,5’-三甲氧基肉桂酰基)]-1-哌嗪}乙酰吡咯啶顺丁烯二盐酸
- 英文别名：Cinepazide maleate;
brendil;
2-Propen-1-one (1-[4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-piperazinyl]-3-(3,4,5-trimethoxyphenyl);
maleatedecinepazide;
DD-3357;
Cinepazide Mateate;
vasodistal - cas No.：26328-04-1
- 分子式：C26H35N3O9
- 分子量：533.57
- 精确分子量：533.23700
- PSA：146.15000
- InChI：InChI=1/C22H31N3O5.C4H4O4/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;5-3(6)1-2-4(7)8/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b7-6+;2-1-
- 分子结构式：
物化性质
- 外观与性状：
- 白色或灰白色结晶粉末
- 密度：
- 1.256
- 沸点：
- 637.8ºC at 760 mmHg
- 闪点：
- 339.5ºC
- 蒸汽压：
- 3.65E-16mmHg at 25°C
- 其它信息：
1. 性状：为白色结晶.无臭,味苦.
2. 密度（g/mL,25/4℃）：未确定3. 相对蒸汽密度（g/mL,空气=1）：未确定
4. 熔点（ºC）：135
5. 沸点（ºC,常压）：未确定
6. 沸点（ºC,5.2kPa）：未确定
7. 折射率：未确定
8. 闪点（ºC）：未确定
9. 比旋光度（º）：未确定
10. 自燃点或引燃温度（ºC）：未确定
11. 蒸气压（kPa,25ºC）：未确定
12. 饱和蒸气压（kPa,60ºC）：未确定
13. 燃烧热（KJ/mol）：未确定
14. 临界温度（ºC）：未确定
15. 临界压力（KPa）：未确定
16. 油水（辛醇/水）分配系数的对数值：未确定
17. 爆炸上限（%,V/V）：未确定
18. 爆炸下限（%,V/V）：未确定
19. 溶解性：极易溶于冰醋酸.
安全信息
- 外观与性状：
- 白色或灰白色结晶粉末
- 密度：
- 1.256
- 沸点：
- 637.8ºC at 760 mmHg
- 闪点：
- 339.5ºC
- 蒸汽压：
- 3.65E-16mmHg at 25°C
- 其它信息：
1. 性状：为白色结晶.无臭,味苦.
2. 密度（g/mL,25/4℃）：未确定3. 相对蒸汽密度（g/mL,空气=1）：未确定
4. 熔点（ºC）：135
5. 沸点（ºC,常压）：未确定
6. 沸点（ºC,5.2kPa）：未确定
7. 折射率：未确定
8. 闪点（ºC）：未确定
9. 比旋光度（º）：未确定
10. 自燃点或引燃温度（ºC）：未确定
11. 蒸气压（kPa,25ºC）：未确定
12. 饱和蒸气压（kPa,60ºC）：未确定
13. 燃烧热（KJ/mol）：未确定
14. 临界温度（ºC）：未确定
15. 临界压力（KPa）：未确定
16. 油水（辛醇/水）分配系数的对数值：未确定
17. 爆炸上限（%,V/V）：未确定
18. 爆炸下限（%,V/V）：未确定
19. 溶解性：极易溶于冰醋酸.
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- TM2785100
- CHEMICAL NAME :
- Piperazine, 1-((1-pyrrolidinylcarbonyl)methyl)-4-(3',4',5'-trimet hoxycinnamoyl)-, maleate
- CAS REGISTRY NUMBER :
- 26328-04-1
- LAST UPDATED :
- 199309
- DATA ITEMS CITED :
- 13
- MOLECULAR FORMULA :
- C22-H31-N3-O5.C4-H4-O4
- MOLECULAR WEIGHT :
- 533.64
- WISWESSER LINE NOTATION :
- T6N DNTJ AV1U1R CO1 DO1 EO1& D1V- AT5NTJ &QV1U1VQ -C
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1310 mg/kg
- TOXIC EFFECTS :
- Behavioral - tremor Behavioral - changes in motor activity (specific assay) Behavioral - antipsychotic
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 29,29,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 710 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,407,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 414 mg/kg
- TOXIC EFFECTS :
- Behavioral - tremor Behavioral - changes in motor activity (specific assay) Behavioral - antipsychotic
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 29,29,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1 gm/kg
- TOXIC EFFECTS :
- Behavioral - tremor Behavioral - changes in motor activity (specific assay) Behavioral - antipsychotic
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 29,29,1974
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 946 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,407,1979
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 617 mg/kg
- TOXIC EFFECTS :
- Behavioral - tremor Behavioral - changes in motor activity (specific assay) Behavioral - antipsychotic
- REFERENCE :
- THERAP Therapie. (Doin, Editeurs, 8, Place de l'Odeon, F-75006 Paris, France) V.1- 1946- Volume(issue)/page/year: 29,29,1974 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 62400 mg/kg/26W-I
- TOXIC EFFECTS :
- Lungs, Thorax, or Respiration - other changes Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
- REFERENCE :
- OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 17,83,1979 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 672 mg/kg
- SEX/DURATION :
- female 15-21 day(s) after conception lactating female 21 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,559,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 16800 mg/kg
- SEX/DURATION :
- female 15-21 day(s) after conception lactating female 21 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - physical
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,559,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 240 mg/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,546,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 10600 mg/kg
- SEX/DURATION :
- female 6-15 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,546,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 312 mg/kg
- SEX/DURATION :
- female 6-18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - musculoskeletal system
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,572,1979
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 910 mg/kg
- SEX/DURATION :
- female 6-18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
- REFERENCE :
- IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 10,572,1979
分子结构与计算化学数据
计算化学数据
1、 氢键供体数量：0
2、 氢键受体数量：10
3、 可旋转化学键数量：7
4、 拓扑分子极性表面积（TPSA）：152
5、 重原子数量：38
6、 表面电荷：-2
7、 复杂度：694
8、 同位素原子数量：0
9、 确定原子立构中心数量：0
10、 不确定原子立构中心数量：0
11、 确定化学键立构中心数量：2
12、 不确定化学键立构中心数量：0
13、 共价键单元数量：2