3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid

• ChemBase编号: 22583
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: C(=O)(c1cc(ccc1)Oc1nc(cc(n1)C)C)O
• Canonical SMILES: Cc1cc(C)nc(n1)Oc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-8-6-9(2)15-13(14-8)18-11-5-3-4-10(7-11)12(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: ADWNZYOLLNWXOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)oxy]benzoic acid
• 别名: 3-(4,6-Dimethylpyrimidin-2-oxy)benzoic acid; 3-(4,6-Dimethylpyrimidin-2-yloxy)benzoic acid

登记号

• MDL号: MFCD09262519
• PubChem SID: 160985890
• PubChem CID: 16643251

理论计算性质

• Acid pKa: 3.8170385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45923674
• LogD (pH = 7.4): -1.1073148
• Log P: 2.149132
• 摩尔折射率: 65.3483 cm^3
• 极化性: 24.749594 Å^3
• 极化表面积: 72.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false