5H-Dibenz[b,f]azepine-5-propanamine,3-chloro-10,11-dihydro-N,N-dimethyl-
- 中文别名：氯米帕明
- 中文释义：氯米帕明;氯丙咪嗪;N,N-二甲基-10,11-二氢-3-氯-5H-二苯并[b,f]氮杂卓-5-丙胺
- 英文别名：clomipramine;
Hydiphen;
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;
Anafranil base;
Clomipramina;
chloripramine;
Monochlorimipramine;
3-Chloroimipramine;
Chlomipramine;
Chlorimipramine;
Clomipramine
- CAS No.：303-49-1
- 分子式：C19H23ClN2
- 分子量：314.85
- 精确分子量：314.15500
- PSA：6.48000
- InChI：InChI=1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
- 分子结构式：
物化性质
- 外观与性状：
- 白色至灰白色粉末
- 密度：
- 1.119 g/cm3
- 沸点：
- 434.2ºC at 760 mmHg
- 闪点：
- 216.4ºC
- 折射率：
- 1.581
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
- 其它信息：
一、物性数据
性状：白色或类白色粉末
密度（g/mL,25/4℃）：不可用
相对蒸汽密度（g/mL,空气=1）：不可用
熔点（ºC）：不可用
沸点（ºC,常压）：不可用
沸点（ºC,5.2kPa）：不可用
折射率：不可用
闪点（ºC）：不可用
比旋光度（º）：不可用
自燃点或引燃温度（ºC）：不可用
蒸气压（kPa,25ºC）：不可用
饱和蒸气压（kPa,60ºC）：不可用
燃烧热（KJ/mol）：不可用
临界温度（ºC）：不可用
临界压力（KPa）：不可用
油水（辛醇/水）分配系数的对数值：不可用
爆炸上限（%,V/V）：不可用
爆炸下限（%,V/V）：不可用
溶解性：溶于水
安全信息
- 外观与性状：
- 白色至灰白色粉末
- 密度：
- 1.119 g/cm3
- 沸点：
- 434.2ºC at 760 mmHg
- 闪点：
- 216.4ºC
- 折射率：
- 1.581
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
- 其它信息：
一、物性数据
性状：白色或类白色粉末
密度（g/mL,25/4℃）：不可用
相对蒸汽密度（g/mL,空气=1）：不可用
熔点（ºC）：不可用
沸点（ºC,常压）：不可用
沸点（ºC,5.2kPa）：不可用
折射率：不可用
闪点（ºC）：不可用
比旋光度（º）：不可用
自燃点或引燃温度（ºC）：不可用
蒸气压（kPa,25ºC）：不可用
饱和蒸气压（kPa,60ºC）：不可用
燃烧热（KJ/mol）：不可用
临界温度（ºC）：不可用
临界压力（KPa）：不可用
油水（辛醇/水）分配系数的对数值：不可用
爆炸上限（%,V/V）：不可用
爆炸下限（%,V/V）：不可用
溶解性：溶于水
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- HN9050000
- CHEMICAL NAME :
- 5H-Dibenz(b,f)azepine, 10,11-dihydro-3-chloro-5-(3-(dimethylamino)propyl)-
- CAS REGISTRY NUMBER :
- 303-49-1
- BEILSTEIN REFERENCE NO. :
- 1323477
- LAST UPDATED :
- 199612
- DATA ITEMS CITED :
- 16
- MOLECULAR FORMULA :
- C19-H23-Cl-N2
- MOLECULAR WEIGHT :
- 314.89
- WISWESSER LINE NOTATION :
- T C676 BN&T&J B3N1&1 EG
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 357 ug/kg
- TOXIC EFFECTS :
- Gastrointestinal - nausea or vomiting
- REFERENCE :
- JCPYDR Journal of Clinical Pyschopharmacology. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1981- Volume(issue)/page/year: 2,215,1982
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 10 mg/kg/5D-I
- TOXIC EFFECTS :
- Vascular - BP elevation not characterized in autonomic section
- REFERENCE :
- BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 1,406,1971
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 30 mg/kg
- TOXIC EFFECTS :
- Behavioral - coma Gastrointestinal - changes in structure or function of endocrine pancreas Gastrointestinal - decreased motility or constipation
- REFERENCE :
- JTCTDW Journal of Toxicology, Clinical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.19- 1982- Volume(issue)/page/year: 32,425,1994
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 3400 ug/kg/47M-I
- TOXIC EFFECTS :
- Behavioral - convulsions or effect on seizure threshold Cardiac - cardiomyopathy including infarction
- REFERENCE :
- BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 3,698,1972
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 613 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85, Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 24,335,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 149 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85, Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 24,335,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 380 mg/kg
- TOXIC EFFECTS :
- Behavioral - wakefulness Behavioral - changes in motor activity (specific assay)
- REFERENCE :
- GWXXBX German Offenlegungsschrift Patent Document. (U.S. Patent and Trademark Office, Foreign Patents, Washington, DC 20231) Volume(issue)/page/year: #2618152
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 150 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- 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: 21,448,1978
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 27 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- APSXAS Acta Pharmaceutica Suecica. (Apotekarsocieteten-Farmacevtiska Foereningen, Box 1136, S-111, 81 Stockholm, Sweden) V.1- 1964- Volume(issue)/page/year: 13,485,1976 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 2857 ug/kg
- SEX/DURATION :
- male 4 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Paternal Effects - impotence
- REFERENCE :
- CJPSDF Canadian Journal of Psychiatry. (Keith Health Care Communications, 289 Rutherford Rd. South, Suite 11, Brampton, ON L6W 3R9, Canada) Volume(issue)/page/year: 27,148,1982
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intravenous
- DOSE :
- 50 mg/kg
- SEX/DURATION :
- female 38-47 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
- REFERENCE :
- TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 24(1),42A,1981
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- DOSE :
- 6850 mg/kg
- SEX/DURATION :
- female 1-39 week(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - other neonatal measures or effects
- REFERENCE :
- JTCTDW Journal of Toxicology, Clinical Toxicology. (Marcel Dekker, 270 Madison Ave., New York, NY 10016) V.19- 1982- Volume(issue)/page/year: 29,479,1991
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 420 mg/kg
- SEX/DURATION :
- lactating female 21 day(s) post-birth
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - behavioral Reproductive - Effects on Newborn - physical
- REFERENCE :
- PSCHDL Psychopharmacology (Berlin). (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.47- 1976- Volume(issue)/page/year: 56,93,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 400 mg/kg
- SEX/DURATION :
- female 20 day(s) pre-mating
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - live birth index (measured after birth) Reproductive - Effects on Newborn - physical
- REFERENCE :
- PSCHDL Psychopharmacology (Berlin). (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.47- 1976- Volume(issue)/page/year: 56,93,1978
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- DOSE :
- 66 mg/kg
- SEX/DURATION :
- female 1-22 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - behavioral
- REFERENCE :
- PSCHDL Psychopharmacology (Berlin). (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.47- 1976- Volume(issue)/page/year: 79,236,1983
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- DOSE :
- 150 mg/kg
- SEX/DURATION :
- female 7-21 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - Central Nervous System
- REFERENCE :
- JNGSE8 Journal of Neural Transmission. General Section. (Springer-Verlag, Postfach 367, A-1011, Vienna, Austria) V.78- 1989- Volume(issue)/page/year: 90,113,1992
- 毒理学数据：
二、毒理学数据：
急性毒性：不可用。
- 生态数据：
三、生态学数据：
1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。
海关数据
中国海关编码：2933990090
- 概述：
- 2933990090. 其他仅含氮杂原子的杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
- 申报要素：
- 品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
- 摘要/Summary：
- 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：93.81
2、 摩尔体积（m3/mol）：281.1
3、 等张比容（90.2K）：714.6
4、 表面张力（dyne/cm）：41.7
5、 极化率（10-24cm3）：37.19
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:2
4.可旋转化学键数量:4
5.互变异构体数量:无
6.拓扑分子极性表面积6.5
7.重原子数量:22
8.表面电荷:0
9.复杂度:346
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
