6-[(2,6-dimethylpyridin-3-yl)oxy]pyridine-2-carboxylic acid

• ChemBase编号: 62805
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: n1c(Oc2c(nc(cc2)C)C)cccc1C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)C)Oc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-8-6-7-11(9(2)14-8)18-12-5-3-4-10(15-12)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: GXKAKVOTHVBHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,6-dimethylpyridin-3-yl)oxy]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(2,6-dimethylpyridin-3-yl)oxy]pyridine-2-carboxylic acid
• 别名: 6-(2,6-Dimethyl-pyridin-3-yloxy)-pyridine-2-carboxylic acid

登记号

• MDL号: MFCD19691376
• PubChem SID: 162028544
• PubChem CID: 66509647

理论计算性质

• Acid pKa: 3.573852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1443693
• LogD (pH = 7.4): -1.2185458
• Log P: -0.06805715
• 摩尔折射率: 64.3657 cm^3
• 极化性: 24.75142 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
• TSCA收录: false