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

• ChemBase编号: 35977
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: C1(=NC(C=CN1c1ccc(C(=O)O)cc1)(C)C)S
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C=CC(N=C1S)(C)C
• InChI: InChI=1S/C13H14N2O2S/c1-13(2)7-8-15(12(18)14-13)10-5-3-9(4-6-10)11(16)17/h3-8H,1-2H3,(H,14,18)(H,16,17)
• InChIKey: LBSMONQZYUAFNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12027438
• PubChem SID: 160999284
• PubChem CID: 25220162

理论计算性质

• Acid pKa: 4.7872143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0435557
• LogD (pH = 7.4): -0.23578157
• Log P: 2.4484289
• 摩尔折射率: 74.5702 cm^3
• 极化性: 27.677595 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