2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 239433
• 分子式: C10H7F3N2O3
• 平均质量: 260.1693896
• 单一同位素质量: 260.04087675
• SMILES: n1(c(=O)[nH]c2c1ccc(C(=O)O)c2)CC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c11-10(12,13)4-15-7-2-1-5(8(16)17)3-6(7)14-9(15)18/h1-3H,4H2,(H,14,18)(H,16,17)
• InChIKey: YFGQCLMSIGFFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,3-benzodiazole-5-carboxylic acid
• 别名: 2-oxo-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

登记号

• MDL号: MFCD11523455
• PubChem SID: 164295343
• PubChem CID: 28398123

理论计算性质

• Acid pKa: 3.970931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.26567808
• LogD (pH = 7.4): -1.3724188
• Log P: 1.803088
• 摩尔折射率: 55.817 cm^3
• 极化性: 19.47497 Å^3
• 极化表面积: 69.64 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): 1.89

产品相关信息

• 纯度: 95%