methyl 6-hydroxypyridine-3-carboxylate

• ChemBase编号: 92792
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: n1cc(ccc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(nc1)O
• InChI: InChI=1S/C7H7NO3/c1-11-7(10)5-2-3-6(9)8-4-5/h2-4H,1H3,(H,8,9)
• InChIKey: JTVVPKLHKMKWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-hydroxypyridine-3-carboxylate
• IUPAC传统名: methyl 6-hydroxypyridine-3-carboxylate
• 别名: Methyl 6-hydroxynicotinate; 6-Hydroxy-nicotinic acid methyl ester; Methyl 6-hydroxypyridine-3-carboxylate; Methyl 1,6-dihydro-6-oxopyridine-3-carboxylate; Methyl 6-hydroxynicotinate 98%

登记号

• CAS号: 66171-50-4
• MDL号: MFCD08436011; MFCD04113616
• PubChem SID: 162079490
• PubChem CID: 416343

理论计算性质

• Acid pKa: 10.32807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.049932
• LogD (pH = 7.4): 1.049437
• Log P: 1.0499426
• 摩尔折射率: 38.2208 cm^3
• 极化性: 14.521265 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160-162°C

安全信息

• 保存注意事项: Irritant/Keep Cold

产品相关信息

• 纯度: 95+%; 97%