2-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 245236
• 分子式: C10H7F3N2O2S
• 平均质量: 276.2349896
• 单一同位素质量: 276.01803313
• SMILES: c1(c(nc(cc1C(F)(F)F)C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C10H7F3N2O2S/c1-5-2-7(10(11,12)13)6(3-14)9(15-5)18-4-8(16)17/h2H,4H2,1H3,(H,16,17)
• InChIKey: ZDUJNJUCHBLERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• 别名: {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD00741429
• PubChem SID: 164301146
• PubChem CID: 676114

理论计算性质

• Acid pKa: 1.9335476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2448466
• LogD (pH = 7.4): -1.5144633
• Log P: 1.8607239
• 摩尔折射率: 59.4925 cm^3
• 极化性: 21.689476 Å^3
• 极化表面积: 73.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132 - 134°C
• 疏水性(logP): 2.046

产品相关信息

• 纯度: 95%