3-{2-[(difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 250038
• 分子式: C10H12F2N2O2S
• 平均质量: 262.2762864
• 单一同位素质量: 262.05875507
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)SC(F)F
• Canonical SMILES: FC(Sc1nc(C)c(c(n1)C)CCC(=O)O)F
• InChI: InChI=1S/C10H12F2N2O2S/c1-5-7(3-4-8(15)16)6(2)14-10(13-5)17-9(11)12/h9H,3-4H2,1-2H3,(H,15,16)
• InChIKey: RGTDFZILXRLNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-[(difluoromethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-[(difluoromethyl)thio]-4,6-dimethylpyrimidin-5-yl}propanoic acid

登记号

• MDL号: MFCD07339080
• PubChem SID: 164305948
• PubChem CID: 4962890

理论计算性质

• Acid pKa: 3.8771193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0866528
• LogD (pH = 7.4): -0.48721752
• Log P: 2.5630796
• 摩尔折射率: 60.6966 cm^3
• 极化性: 22.683186 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

• 熔点: 104 - 105°C
• 疏水性(logP): 1.995

产品相关信息

• 纯度: 95%