3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase编号: 252640
• 分子式: C15H9F3N2O3
• 平均质量: 322.2387696
• 单一同位素质量: 322.05652682
• SMILES: c12c(c(cc(n1)c1c(C(F)(F)F)cccc1)C(=O)O)c(no2)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(C)no2)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H9F3N2O3/c1-7-12-9(14(21)22)6-11(19-13(12)23-20-7)8-4-2-3-5-10(8)15(16,17)18/h2-6H,1H3,(H,21,22)
• InChIKey: VLIGFVSYYSWUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC传统名: 3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• 别名: 3-methyl-6-[2-(trifluoromethyl)phenyl]isoxazolo[5,4-b]pyridine-4-carboxylic acid

登记号

• MDL号: MFCD08444454
• PubChem SID: 164308550
• PubChem CID: 16227350

理论计算性质

• Acid pKa: 3.478296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1936829
• LogD (pH = 7.4): -0.1754547
• Log P: 3.206336
• 摩尔折射率: 74.209 cm^3
• 极化性: 28.444052 Å^3
• 极化表面积: 76.22 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: 170 - 172°C
• 疏水性(logP): 4.068

产品相关信息

• 纯度: 95%