5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 56143
• 分子式: C12H10F3NO3
• 平均质量: 273.2079096
• 单一同位素质量: 273.06127785
• SMILES: N1(c2cccc(c2)C(F)(F)F)CC(CC1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NO3/c13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17/h1-3,5,7H,4,6H2,(H,18,19)
• InChIKey: LCRHVZDPBWDWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• 别名: 5-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid; 5-oxo-1-(3-(trifluoromethyl)phenyl)pyrrolidine-3-carboxylic acid; 5-Oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid; 1-[3-(Trifluoromethyl)phenyl]-2-pyrrolidone-4-carboxylic acid

登记号

• MDL号: MFCD00665765
• PubChem SID: 162060906
• PubChem CID: 2775915

理论计算性质

• Acid pKa: 3.9086528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.038830537
• LogD (pH = 7.4): -1.6505737
• Log P: 1.5585257
• 摩尔折射率: 58.9918 cm^3
• 极化性: 21.884064 Å^3
• 极化表面积: 57.61 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

• 熔点: 102 - 104°C
• 疏水性(logP): 2.849

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%