1601-18-9

• 常用中文名：2-(1-(4-氯苯甲酰基)-5-甲氧基-2-甲基-1H-吲哚-3-基)乙酸甲酯
• 常用英文名：methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
• CAS号：1601-18-9
• 分子式：C₂₀H₁₈ClNO₄
• 分子量：371.81400
• 发布时间：2018-12-25 18:37:17
• 更新时间：2026-07-15 03:32:02

名称

• 中文名: 1-(4-氯苯甲酰基)-5-甲氧基-2-甲基-1H-吲哚-3-乙酸甲酯
• 英文名: methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• 中文别名: 吲哚美辛甲酯; 消炎痛杂质H; 吲哚美辛 (INDOMETACIN) 杂质 H (吲哚美辛甲酯); 2-[1-(4-氯苯甲酰基)-5-甲氧基-2-甲基-3-吲哚基]乙酸甲酯; 吲哚美辛H; 吲哚美辛(吲哚美辛)杂质H(吲哚美辛甲酯); 1-(4-氯苯甲酰)-5-甲氧基-2-甲基-1H-吲哚-3-乙酸甲酯; 吲哚美辛杂质H; 吲哚美辛杂质8
• 英文别名: [1-(4-Chlorobenzoyl)-2-methyl-5-methoxy-1H-indole-3-yl]acetic acid methyl ester; Indomethacin derivative,5; Methyl N-(p-Chlorobenzoyl)-2-Methyl-5-Methoxy-3-indolylacetate; Methyl [1-(4-Chlorobenzoyl)-5-metho; Indomethacin (Indometacin) Impurity H (Indomethacin Methyl Ester); Indometacin Imp.H : methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-ylacetate; Indometacin Impurity H; Methyl 2-[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-3-indolyl]acetate; 1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetic acid methyl ester; Indomethacin Impurity H; EINECS 216-494-8; methyl 2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoate; Indomethacin impurity 7/Indomethacin Impurity H/methyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate; indomethacin methyl ester; Indomethacin Methyl Ester; Methyl 2-(1-(4-chlorobenzoyl)-5-Methoxy-2-Methyl-1H-indol-3-yl)acetate; Indapamide Impurity H; Methyl 2-(1-(4-chlorobenzoyl); Indomethacin Impurity 8(Indomethacin Impurity H); 1H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-Methoxy-2-Methyl-, Methyl ester; Methyl [1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate; Methyl [1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetate (Indomethacin Methyl Ester); 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid methyl ester

物化性质

• 密度: 1.32g/cm3
• 沸点: 499.4ºC at 760mmHg
• 分子式: C₂₀H₁₈ClNO₄
• 分子量: 371.81400
• 闪点: 255.8ºC
• 精确质量: 371.09200
• PSA: 57.53000
• LogP: 4.01570
• 蒸汽压: 9.13E-09mmHg at 25°C
• 折射率: 1.592
• 储存条件: 2-8°C
• 计算化学:

  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:4

  4.可旋转化学键数量:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积57.5

  7.重原子数量:26

  8.表面电荷:0

  9.复杂度:520

  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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : NL3522150 CHEMICAL NAME : Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-methoxy-2-methyl-, methyl ester CAS REGISTRY NUMBER : 1601-18-9 BEILSTEIN REFERENCE NO. : 0496619 LAST UPDATED : 199612 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C20-H18-Cl-N-O4 MOLECULAR WEIGHT : 371.84 WISWESSER LINE NOTATION : T56 BNJ BVR DG& C1 D1VO1 GO1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 40 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 114,309,1975

安全

• 危害码 (欧洲): Xi
• 海关编码: 2933990090

合成路线

67-56-1 53-86-1 ~85% 1601-18-9

文献：Scholz, Matthias; Blobaum, Anna L.; Marnett, Lawrence J.; Hey-Hawkins, Evamarie Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 15 p. 4830 - 4837

53-86-1 77-76-9 ~87% 1601-18-9

文献：Fronza; Mele; Redenti; Ventura Journal of Organic Chemistry, 1996 , vol. 61, # 3 p. 909 - 914

1076-74-0 ~% 1601-18-9

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 6, # 19 p. 2263 - 2268

122-01-0 7588-36-5 ~% 1601-18-9

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 6, # 19 p. 2263 - 2268

186581-53-3 53-86-1 ~% 1601-18-9

文献：Journal of Organometallic Chemistry, , vol. 524, # 1-2 p. 87 - 93

上下游产品

上游产品  7
67-56-1 53-86-1 77-76-9 1076-74-0
122-01-0 7588-36-5 186581-53-3
下游产品  1
536-40-3

海关

海关编码	2933990090
中文概述	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
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%