6-(oxan-4-yloxy)pyridine-2-carboxylic acid

• ChemBase编号: 89625
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: n1c(cccc1C(=O)O)OC1CCOCC1
• Canonical SMILES: OC(=O)c1cccc(n1)OC1CCOCC1
• InChI: InChI=1S/C11H13NO4/c13-11(14)9-2-1-3-10(12-9)16-8-4-6-15-7-5-8/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: UEWVONKWINVFRW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 906352-78-1
• MDL号: MFCD11100042
• PubChem SID: 162076490
• PubChem CID: 43811039

理论计算性质

• Acid pKa: 3.7283194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7336614
• LogD (pH = 7.4): -2.157736
• Log P: 1.1969789
• 摩尔折射率: 56.0375 cm^3
• 极化性: 21.689577 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: 111-112.5°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon

产品相关信息

• 纯度: 97%