6-oxo-1,6-dihydropyridine-2-carbaldehyde

• ChemBase编号: 29684
• 分子式: C6H5NO2
• 平均质量: 123.1094
• 单一同位素质量: 123.03202841
• SMILES: c1(=O)cccc([nH]1)C=O
• Canonical SMILES: O=Cc1cccc(=O)[nH]1
• InChI: InChI=1S/C6H5NO2/c8-4-5-2-1-3-6(9)7-5/h1-4H,(H,7,9)
• InChIKey: KRZYMTAWRSVBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1,6-dihydropyridine-2-carbaldehyde
• IUPAC传统名: 6-oxo-1H-pyridine-2-carbaldehyde
• 别名: 2-Pyridone-6-carboxaldehyde; 6-Hydroxypyridine-2-carboxaldehyde; 6-Hydroxypicolinaldehyde; 1,2-Dihydro-6-formyl-2-oxopyridine; 1,6-Dihydro-6-oxopyridine-2-carboxaldehyde

登记号

• CAS号: 358751-77-6
• MDL号: MFCD10688270
• PubChem SID: 160992991
• PubChem CID: 22018813

理论计算性质

• Acid pKa: 10.0168915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.51413953
• LogD (pH = 7.4): -0.51505625
• Log P: -0.51412785
• 摩尔折射率: 34.4252 cm^3
• 极化性: 11.885256 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• TSCA收录: false