2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid

• ChemBase编号: 235818
• 分子式: C14H12N2O6
• 平均质量: 304.25488
• 单一同位素质量: 304.06953611
• SMILES: C(=O)(c1cc(ncc1)OCCOc1nccc(C(=O)O)c1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)OCCOc1nccc(c1)C(=O)O
• InChI: InChI=1S/C14H12N2O6/c17-13(18)9-1-3-15-11(7-9)21-5-6-22-12-8-10(14(19)20)2-4-16-12/h1-4,7-8H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: MKRKJMHWVUAOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid
• 别名: 2-{2-[(4-carboxypyridin-2-yl)oxy]ethoxy}pyridine-4-carboxylic acid

登记号

• MDL号: MFCD22196458
• PubChem SID: 164291728
• PubChem CID: 71755584

理论计算性质

• Acid pKa: 3.2706761
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.320212
• LogD (pH = 7.4): -5.1781826
• Log P: 1.5283601
• 摩尔折射率: 73.899 cm^3
• 极化性: 27.998552 Å^3
• 极化表面积: 118.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 269 - 271°C
• 疏水性(logP): 2.872

产品相关信息

• 纯度: 95%