Benzoic acid,4-[[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl]amino]

• 常用名: Benzoic acid,4-[[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl]amino]
• 英文名: Benzoic acid,4-[[[4-[bis(2-chloroethyl)amino]phenoxy]carbonyl]amino]
• CAS号: 148-78-7
• 分子量: 397.25300
• 密度: 1.415g/cm3
• 沸点: 565.9ºC at 760 mmHg
• 分子式: C₁₈H₁₈Cl₂N₂O₄
• 熔点: N/A
• 闪点: 296ºC

名称

• 英文名: 4-[[4-[bis(2-chloroethyl)amino]phenoxy]carbonylamino]benzoic acid

物理化学性质

• 密度: 1.415g/cm3
• 沸点: 565.9ºC at 760 mmHg
• 分子式: C₁₈H₁₈Cl₂N₂O₄
• 分子量: 397.25300
• 闪点: 296ºC
• 精确质量: 396.06400
• PSA: 78.87000
• LogP: 4.35270
• InChIKey: CNLVZUPSGAAHAO-UHFFFAOYSA-N
• SMILES: O=C(Nc1ccc(C(=O)O)cc1)Oc1ccc(N(CCCl)CCCl)cc1
• 蒸汽压: 1.21E-13mmHg at 25°C
• 折射率: 1.649
• 分子结构:

  1、 摩尔折射率：102.34

  2、 摩尔体积（cm³/mol）：280.7

  3、 等张比容（90.2K）：783.8

  4、 表面张力（dyne/cm）：60.7

  5、 极化率（10-24cm3）：40.57

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.9

  2.氢键供体数量:2

  3.氢键受体数量:5

  4.可旋转化学键数量:9

  5.互变异构体数量:4

  6.拓扑分子极性表面积78.9

  7.重原子数量:26

  8.表面电荷:0

  9.复杂度:445

  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

安全信息

• 海关编码: 2924299090

海关

• 海关编码: 2924299090
• 中文概述: 2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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:30.0%
• 申报要素: 品名, 成分含量, 用途, 包装
• Summary: 2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

靶点实验

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实验名称：Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect... 来源：Broad Institute 靶标：N/A External Id：Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity

实验名称：qHTS for Inhibitors of AMA1-RON; Towards Development of Antimalarial Drug Lead: Prima... 来源：NCGC 靶标：apical membrane antigen 1, AMA1 [Plasmodium falciparum 3D7] External Id：AMA1100

实验名称：Fluorescence polarization-based biochemical high throughput primary assay to identify... 来源：The Scripps Research Institute Molecular Screening Center 靶标：abhydrolase domain-containing protein 4 isoform 1 [Mus musculus] External Id：ABHD4_INH_FP_1536_1X%INH PRUN

实验名称：Identification of agents that induce E-selectin on human endothelial cells Measured i... 来源：Broad Institute 靶标：E-Selectin External Id：2152-01_Activator_SinglePoint_HTS_Activity

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英文别名

• N-(p-(Bis(2-chloroethyl)amino)phenyl) p-carboxycarbanilate
• I.C. 140
• N-<4-Carboxy-phenyl>-carbaminsaeure-4-<N,N-bis-(2-chlor-ethyl)-amino>-phenylester
• N-<4-Carboxyphenyl>carbaminsaeure-<4-bis(2-chlorethyl)aminophenyl>ester
• p-(N,N-Di-2-chloroethylamino)phenyl N-(p-carboxyphenyl)carbamate
• 4-(((4-(Bis(2-chloroethyl)amino)phenoxy)carbonyl)amino)benzoic acid
• N-<4-Carboxy-phenyl>-carbamidsaeure-<4-<bis-(2-chlor-ethyl)-amino>-phenylester>