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

• ChemBase编号: 26867
• 分子式: C14H18ClNO3S
• 平均质量: 315.81562
• 单一同位素质量: 315.06959212
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(NC(=O)CCl)sc2c1CCC(C2)C
• InChI: InChI=1S/C14H18ClNO3S/c1-3-19-14(18)12-9-5-4-8(2)6-10(9)20-13(12)16-11(17)7-15/h8H,3-7H2,1-2H3,(H,16,17)
• InChIKey: WZZDTSHULCEHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 76981-87-8
• MDL号: MFCD00782379
• PubChem SID: 160990174
• PubChem CID: 3809144

理论计算性质

• Acid pKa: 10.029502
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5767236
• LogD (pH = 7.4): 4.5757685
• Log P: 4.5767355
• 摩尔折射率: 80.6827 cm^3
• 极化性: 30.39484 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118 - 120°C
• 疏水性(logP): 4.566

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%