2-(2-methylcyclopropaneamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 236020
• 分子式: C13H15NO3S
• 平均质量: 265.3281
• 单一同位素质量: 265.07726435
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)NC(=O)C1CC1C
• Canonical SMILES: CC1CC1C(=O)Nc1sc2c(c1C(=O)O)CCC2
• InChI: InChI=1S/C13H15NO3S/c1-6-5-8(6)11(15)14-12-10(13(16)17)7-3-2-4-9(7)18-12/h6,8H,2-5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: YJLHVXFELSTLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylcyclopropaneamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-(2-methylcyclopropaneamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• 别名: 2-{[(2-methylcyclopropyl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

登记号

• MDL号: MFCD06342759
• PubChem SID: 164291930
• PubChem CID: 3836482

理论计算性质

• Acid pKa: 3.7461276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9176773
• LogD (pH = 7.4): 0.38556647
• Log P: 3.6719172
• 摩尔折射率: 69.21 cm^3
• 极化性: 25.727701 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.509

产品相关信息

• 纯度: 95%