methyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

• ChemBase编号: 14145
• 分子式: C11H12ClNO3S
• 平均质量: 273.73588
• 单一同位素质量: 273.02264193
• SMILES: c1(c(c2c(s1)CCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCC2
• InChI: InChI=1S/C11H12ClNO3S/c1-16-11(15)9-6-3-2-4-7(6)17-10(9)13-8(14)5-12/h2-5H2,1H3,(H,13,14)
• InChIKey: NGXDJCBKQZVJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• IUPAC传统名: methyl 2-(2-chloroacetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
• 别名: 2-(2-Chloro-acetylamino)-5,6-dihydro-4H-cyclo-penta[b]thiophene-3-carboxylic acid methyl ester; 2-(2-Chloro-acetylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester

登记号

• MDL号: MFCD01918290
• PubChem SID: 160977452
• PubChem CID: 3129645

理论计算性质

• Acid pKa: 10.032261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4883277
• LogD (pH = 7.4): 3.4873786
• Log P: 3.48834
• 摩尔折射率: 66.7845 cm^3
• 极化性: 24.93133 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

• 熔点: 98 - 100°C
• 疏水性(logP): 2.959

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%