3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

• ChemBase编号: 36190
• 分子式: C10H7F3N2O2S
• 平均质量: 276.2349896
• 单一同位素质量: 276.01803313
• SMILES: c1(c(c2c(s1)nc(C(F)(F)F)cc2C)N)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)c(C)cc(n2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2S/c1-3-2-4(10(11,12)13)15-8-5(3)6(14)7(18-8)9(16)17/h2H,14H2,1H3,(H,16,17)
• InChIKey: QGWVLKTUYSPSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• IUPAC传统名: 3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
• 别名: 3-Amino-4-methyl-6-(trifluoromethyl)thieno-[2,3-b]pyridine-2-carboxylic acid

登记号

• MDL号: MFCD07365612
• PubChem SID: 160999497
• PubChem CID: 4778621

理论计算性质

• Acid pKa: 4.0927453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9666085
• LogD (pH = 7.4): 0.28379142
• Log P: 3.387277
• 摩尔折射率: 59.5774 cm^3
• 极化性: 21.58961 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false