2-chloro-5-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoic acid

• ChemBase编号: 35975
• 分子式: C13H13ClN2O2S
• 平均质量: 296.77252
• 单一同位素质量: 296.03862635
• SMILES: C1(=NC(C=CN1c1cc(C(=O)O)c(cc1)Cl)(C)C)S
• Canonical SMILES: SC1=NC(C)(C)C=CN1c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H13ClN2O2S/c1-13(2)5-6-16(12(19)15-13)8-3-4-10(14)9(7-8)11(17)18/h3-7H,1-2H3,(H,15,19)(H,17,18)
• InChIKey: QJTQVSINYMDFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(4,4-dimethyl-2-sulfanyl-1,4-dihydropyrimidin-1-yl)benzoic acid
• IUPAC传统名: 2-chloro-5-(4,4-dimethyl-2-sulfanylpyrimidin-1-yl)benzoic acid
• 别名: 2-Chloro-5-(2-mercapto-4,4-dimethylpyrimidin-1(4H)-yl)benzoic acid

登记号

• MDL号: MFCD12027436
• PubChem SID: 160999282
• PubChem CID: 25220160

理论计算性质

• Acid pKa: 3.254841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.936254
• LogD (pH = 7.4): -0.22122571
• Log P: 2.466103
• 摩尔折射率: 79.375 cm^3
• 极化性: 29.589542 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 2
• 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