3-[(3-chloro-4-fluorophenyl)carbamoyl]propanoic acid

• ChemBase编号: 307845
• 分子式: C10H9ClFNO3
• 平均质量: 245.6347632
• 单一同位素质量: 245.02549905
• SMILES: c1(cc(NC(=O)CCC(=O)O)ccc1F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)O
• InChI: InChI=1S/C10H9ClFNO3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
• InChIKey: AUVBTHXWDPUJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chloro-4-fluorophenyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[(3-chloro-4-fluorophenyl)carbamoyl]propanoic acid
• 别名: 4-[(3-chloro-4-fluorophenyl)amino]-4-oxobutanoic acid

登记号

• CAS号: 303137-77-1
• MDL号: MFCD01344430

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1545148
• LogD (pH = 7.4): -1.5750915
• Log P: 1.7825656
• 摩尔折射率: 56.8355 cm^3
• 极化性: 21.18967 Å^3
• 极化表面积: 66.4 Å^2