- 中文别名：氨己烯酸
- 中文释义：氨己烯酸;氨乙烯酸;4-氨基-5-己烯酸
- 英文别名：vigabatrin;
(±)-Vigabatrin;
VIGABATRIN - cas No.：60643-86-9
- 分子式：
C6H11NO2
- 分子量：129.16
- 精确分子量：129.07900
- PSA：63.32000
- MDL：MFCD00274577
- InChI：InChI=1/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
- 分子结构式：
物化性质
- 密度：
- 1.108 g/mL at 25 °C(lit.)
- 沸点：
- 73 °C749 mm Hg(lit.)
- 闪点：
- 16 °F
- 折射率：
- n20/D 1.319(lit.)
- 其它信息：
1.性状：从乙醇-水结晶。
2.熔点：209℃。
3.溶解度：易溶于水。
安全信息
- 密度：
- 1.108 g/mL at 25 °C(lit.)
- 沸点：
- 73 °C749 mm Hg(lit.)
- 闪点：
- 16 °F
- 折射率：
- n20/D 1.319(lit.)
- 其它信息：
1.性状：从乙醇-水结晶。
2.熔点：209℃。
3.溶解度：易溶于水。
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- MP7745000
- CHEMICAL NAME :
- 5-Hexenoic acid, 4-amino-
- CAS REGISTRY NUMBER :
- 60643-86-9
- LAST UPDATED :
- 199801
- DATA ITEMS CITED :
- 11
- MOLECULAR FORMULA :
- C6-H11-N-O2
- MOLECULAR WEIGHT :
- 129.18
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Human - woman
- DOSE/DURATION :
- 80 mg/kg/4D-I
- TOXIC EFFECTS :
- Brain and Coverings - changes in surface EEG Behavioral - somnolence (general depressed activity) Behavioral - muscle contraction or spasticity
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 342,185,1993
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Human - man
- DOSE/DURATION :
- 57 mg/kg/2D-I
- TOXIC EFFECTS :
- Brain and Coverings - changes in surface EEG Behavioral - hallucinations, distorted perceptions Behavioral - toxic psychosis
- REFERENCE :
- LANCAO Lancet. (7 Adam St., London WC2N 6AD, UK) V.1- 1823- Volume(issue)/page/year: 342,619,1993
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 3 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 18,225,1990
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 3 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 18,225,1990
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >2500 mg/kg
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
- REFERENCE :
- NEPHBW Neuropharmacology. (Pergamon Press Ltd., Headington Hill Hall, Oxford OX3 OBW, UK) V.9- 1970- Volume(issue)/page/year: 21,803,1982 ** OTHER MULTIPLE DOSE TOXICITY DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 109 gm/kg/1Y-C
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes Behavioral - food intake (animal) Related to Chronic Data - death
- REFERENCE :
- TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 18,225,1990
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 9 gm/kg/90D-I
- TOXIC EFFECTS :
- Sense Organs and Special Senses (Eye) - retinal changes (pigmentary depositions, retinitis, other) Nutritional and Gross Metabolic - weight loss or decreased weight gain
- REFERENCE :
- TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 15,143,1987
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 73 gm/kg/1Y-C
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes
- REFERENCE :
- TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 18,225,1990
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 25200 mg/kg/12W-I
- TOXIC EFFECTS :
- Brain and Coverings - other degenerative changes Related to Chronic Data - death
- REFERENCE :
- TOPADD Toxicologic Pathology. (c/o Dr. F.A. de la Iglesia, Warner-Lambert Co., Pharmaceutical Research Div., POB 1047, Ann Arbor, MI 48106) V.6(3/4)- 1978- Volume(issue)/page/year: 21,480,1993 ** REPRODUCTIVE DATA **
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 300 mg/kg
- SEX/DURATION :
- female 18 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - musculoskeletal 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: 53,34A,1996
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- DOSE :
- 300 mg/kg
- SEX/DURATION :
- female 8 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Embryo or Fetus - other effects to embryo Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
- 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: 55,165,1997
- 毒理学数据：
急性毒性LD50。小鼠(mg／kg)：＞2500腹腔注射。
海关数据
中国海关编码：2922499990
- 概述：
- 2922499990 其他氨基酸及其酯及它们的盐（含有一种以上含氧基的除外）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
- 监管条件：
- A.入境货物通关单B.出境货物通关单
- 检验检疫：
- P.进境动植物、动植物产品检疫Q.出境动植物、动植物产品检疫R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
- 摘要/Summary：
- HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) 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：34.62
2、 摩尔体积（cm3/mol）：121.3
3、 等张比容（90.2K）：308.0
4、 表面张力（dyne/cm）：41.5
5、 极化率（10-24cm3）：13.72
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:2
3.氢键受体数量:3
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63.3
7.重原子数量:9
8.表面电荷:0
9.复杂度:112
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:1
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