2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase编号: 37890
• 分子式: C13H9F3N2O2S
• 平均质量: 314.2829696
• 单一同位素质量: 314.0336832
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(cc(n1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2S/c14-13(15,16)10-6-9(8-4-2-1-3-5-8)17-12(18-10)21-7-11(19)20/h1-6H,7H2,(H,19,20)
• InChIKey: ARCPLVXZOVIARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid
• 别名: {[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid

登记号

• MDL号: MFCD02233390
• PubChem SID: 161001197
• PubChem CID: 801748

理论计算性质

• Acid pKa: 3.7301674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0499716
• LogD (pH = 7.4): 0.5268692
• Log P: 3.8201625
• 摩尔折射率: 72.0253 cm^3
• 极化性: 27.867563 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 5
• 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