2-{[3-cyano-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 247438
• 分子式: C9H5F3N2O3S
• 平均质量: 278.2078096
• 单一同位素质量: 277.99729769
• SMILES: c1(c([nH]c(=O)cc1C(F)(F)F)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(cc(=O)[nH]c1SCC(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O3S/c10-9(11,12)5-1-6(15)14-8(4(5)2-13)18-3-7(16)17/h1H,3H2,(H,14,15)(H,16,17)
• InChIKey: BCKNFHHFPMZJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyano-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl}acetic acid
• 别名: {[3-cyano-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl]thio}acetic acid

登记号

• MDL号: MFCD06655429
• PubChem SID: 164303348
• PubChem CID: 2560417

理论计算性质

• Acid pKa: 2.3387387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.212887
• LogD (pH = 7.4): -3.9671535
• Log P: 0.4874742
• 摩尔折射率: 66.527 cm^3
• 极化性: 20.518108 Å^3
• 极化表面积: 90.19 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: 200 - 204°C
• 疏水性(logP): 0.139

产品相关信息

• 纯度: 95%