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

• ChemBase编号: 283811
• 分子式: C10H9F3N2O2S
• 平均质量: 278.2508696
• 单一同位素质量: 278.0336832
• SMILES: c1(nc(C(F)(F)F)cc(n1)C1CC1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(cc(n1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C10H9F3N2O2S/c11-10(12,13)7-3-6(5-1-2-5)14-9(15-7)18-4-8(16)17/h3,5H,1-2,4H2,(H,16,17)
• InChIKey: VXIFBMGJKBUENS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03422182
• PubChem SID: 180669342
• PubChem CID: 19576715

理论计算性质

• Acid pKa: 3.3804317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5826564
• LogD (pH = 7.4): -0.7118745
• Log P: 2.6982532
• 摩尔折射率: 59.2518 cm^3
• 极化性: 21.948927 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

理化性质

• 疏水性(logP): 1.967

产品相关信息

• 纯度: 95%