89667-40-3

• 常用中文名：伊波格雷
• 常用英文名：isbogrel
• CAS号：89667-40-3
• 分子式：C₁₈H₁₉NO₂
• 分子量：281.34900
• 相关类别： 原料药 血液系统用药 抗凝血药及抗血小板药
• 发布时间：2018-07-13 16:27:11
• 更新时间：2024-01-14 08:50:26

• 血栓烷A₂抑制剂。用于治疗短时心肌缺血。

名称

• 中文名: 伊波格雷
• 英文名: (E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
• 中文别名: 依布格雷:CV-4151; (E)-7-苯基-7-(3-吡啶基)-6-戊烯酸
• 英文别名: (E)-7-Phenyl-7-(3-pyridyl)-6-heptenoic acid; (E)-7-phenyl-7-(3-pyridinyl)-6-heptenoic acid; Isbogrel; (6E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid; Isbogrelum [INN-Latin]; CV 4151; (E)-7-phenyl-7-(pyridin-3-yl)-6-heptenoic acid

物化性质

• 密度: 1.122g/cm3
• 沸点: 481.7ºC at 760 mmHg
• 熔点: 114-115°
• 分子式: C₁₈H₁₉NO₂
• 分子量: 281.34900
• 闪点: 245.1ºC
• 精确质量: 281.14200
• PSA: 50.19000
• LogP: 4.15830
• 折射率: 1.579
• 分子结构:

  1、 摩尔折射率：83.36

  2、 摩尔体积（cm³/mol）：250.7

  3、 等张比容（90.2K）：659.8

  4、 表面张力（dyne/cm）：47.9

  5、 极化率（10-24cm3）：33.05

• 计算化学:

  1.疏水参数计算参考值（XlogP）:4

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:7

  5.互变异构体数量:无

  6.拓扑分子极性表面积50.2

  7.重原子数量:21

  8.表面电荷:0

  9.复杂度:345

  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:1

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : MJ9681233 CHEMICAL NAME : 6-Heptenoic acid, 7-phenyl-7-(3-pyridinyl)-, (E)- CAS REGISTRY NUMBER : 89667-40-3 LAST UPDATED : 199612 DATA ITEMS CITED : 9 MOLECULAR FORMULA : C18-H19-N-O2 MOLECULAR WEIGHT : 281.38 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 : >2 gm/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 354 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory depression REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 830 mg/kg TOXIC EFFECTS : Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Lungs, Thorax, or Respiration - respiratory depression REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 320 mg/kg TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1095,1995 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 9100 mg/kg/13W-I TOXIC EFFECTS : Liver - changes in liver weight Endocrine - hypoglycemia Blood - normocytic anemia REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1103,1995 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 36400 mg/kg/52W-C TOXIC EFFECTS : Liver - changes in liver weight Endocrine - hypoglycemia Biochemical - Metabolism (Intermediary) - lipids including transport REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1141,1995 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 27 gm/kg/13W-I TOXIC EFFECTS : Liver - changes in liver weight Blood - normocytic anemia REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1123,1995 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 36400 mg/kg/52W-I TOXIC EFFECTS : Liver - other changes Liver - changes in liver weight Blood - normocytic anemia REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1157,1995 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 3600 mg/kg SEX/DURATION : female 6-17 day(s) after conception TOXIC EFFECTS : Reproductive - Maternal Effects - other effects Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 23,1171,1995

安全

• 海关编码: 2933399090

合成路线

93944-00-4 ~% 89667-40-3

文献：Journal of Medicinal Chemistry, , vol. 28, # 3 p. 287 - 294

上下游产品

上游产品  0
下游产品  1
89668-28-0

制备

3-苯甲酰基吡啶(Ⅰ)和磷化物(Ⅱ)进行wittig反应，生成1：1的(E)和(Z)的混合物(Ⅲ)。该混合物用氢溴酸水溶液处理，异构化得到伊波格雷。

海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 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
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%