methyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 26874
• 分子式: C12H14ClNO3S
• 平均质量: 287.76246
• 单一同位素质量: 287.03829199
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2
• InChI: InChI=1S/C12H14ClNO3S/c1-17-12(16)10-7-4-2-3-5-8(7)18-11(10)14-9(15)6-13/h2-6H2,1H3,(H,14,15)
• InChIKey: DNHJHAGGYDWGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Methyl 2-[(chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester

登记号

• MDL号: MFCD00610983
• PubChem SID: 160990181
• PubChem CID: 768587

理论计算性质

• Acid pKa: 10.032574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9328964
• LogD (pH = 7.4): 3.931948
• Log P: 3.9329085
• 摩尔折射率: 71.3855 cm^3
• 极化性: 26.749735 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.518

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%