5-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)furan-2-carboxylic acid

• ChemBase编号: 38018
• 分子式: C12H9F3N2O3S
• 平均质量: 318.2716696
• 单一同位素质量: 318.02859782
• SMILES: C(c1nc(nc(c1)C)SCc1oc(C(=O)O)cc1)(F)(F)F
• Canonical SMILES: Cc1nc(SCc2ccc(o2)C(=O)O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3S/c1-6-4-9(12(13,14)15)17-11(16-6)21-5-7-2-3-8(20-7)10(18)19/h2-4H,5H2,1H3,(H,18,19)
• InChIKey: NQTKTDJZTAKSLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)furan-2-carboxylic acid
• IUPAC传统名: 5-({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)furan-2-carboxylic acid
• 别名: 5-({[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}methyl)-2-furoic acid

登记号

• MDL号: MFCD06164566
• PubChem SID: 161001325
• PubChem CID: 666743

理论计算性质

• Acid pKa: 3.1378992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49771714
• LogD (pH = 7.4): -0.6047985
• Log P: 2.5937335
• 摩尔折射率: 69.9608 cm^3
• 极化性: 25.445902 Å^3
• 极化表面积: 76.22 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