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

• ChemBase编号: 26866
• 分子式: C13H16ClNO3S
• 平均质量: 301.78904
• 单一同位素质量: 301.05394206
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OC)NC(=O)CCl
• Canonical SMILES: COC(=O)c1c(NC(=O)CCl)sc2c1CCC(C2)C
• InChI: InChI=1S/C13H16ClNO3S/c1-7-3-4-8-9(5-7)19-12(15-10(16)6-14)11(8)13(17)18-2/h7H,3-6H2,1-2H3,(H,15,16)
• InChIKey: KVUGJPXQNROMGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01650650
• PubChem SID: 160990173
• PubChem CID: 3689273

理论计算性质

• Acid pKa: 10.030153
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2199154
• LogD (pH = 7.4): 4.2189617
• Log P: 4.219928
• 摩尔折射率: 75.9341 cm^3
• 极化性: 28.571037 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): 4.037

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%