6-(oxan-4-yloxy)pyridine-3-carboxylic acid

• ChemBase编号: 75903
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: n1cc(ccc1OC1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)OC1CCOCC1
• InChI: InChI=1S/C11H13NO4/c13-11(14)8-1-2-10(12-7-8)16-9-3-5-15-6-4-9/h1-2,7,9H,3-6H2,(H,13,14)
• InChIKey: OLOSQIMMFCSJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(oxan-4-yloxy)pyridine-3-carboxylic acid
• IUPAC传统名: 6-(oxan-4-yloxy)pyridine-3-carboxylic acid
• 别名: 6-(tetrahydropyran-4-yloxy)nicotinic acid; 6-[(Tetrahydro-2H-pyran-4-yl)oxy]pyridine-3-carboxylic acid; 3-Carboxy-6-[(tetrahydro-2H-pyran-4-yl)oxy]pyridine; 4-[(5-Carboxypyridin-2-yl)oxy]tetrahydro-2H-pyran; 6-[(Tetrahydro-2H-pyran-4-yl)oxy]nicotinic acid 97%

登记号

• CAS号: 886851-55-4
• MDL号: MFCD09258833
• PubChem SID: 162040821
• PubChem CID: 24229576

理论计算性质

• Acid pKa: 3.7707691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9231245
• LogD (pH = 7.4): -2.466149
• Log P: 0.8111287
• 摩尔折射率: 56.4095 cm^3
• 极化性: 21.683432 Å^3
• 极化表面积: 68.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168-170.5°C

安全信息

• 保存注意事项: Toxic

产品相关信息

• 纯度: 97%