4-hydroxy-5-methoxy-N-phenylpyridine-3-carboxamide

• ChemBase编号: 32479
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: c1(cncc(c1O)C(=O)Nc1ccccc1)OC
• Canonical SMILES: COc1cncc(c1O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-18-11-8-14-7-10(12(11)16)13(17)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,16)(H,15,17)
• InChIKey: GVLLTKCAVWKWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-5-methoxy-N-phenylpyridine-3-carboxamide
• IUPAC传统名: 4-hydroxy-5-methoxy-N-phenylpyridine-3-carboxamide
• 别名: 4-Hydroxy-5-methoxy-N-phenylnicotinamide; 4-Hydroxy-5-methoxy-N-phenylnicotinamide

登记号

• CAS号: 1087659-18-4
• MDL号: MFCD11857625
• PubChem SID: 160995786
• PubChem CID: 45361753

理论计算性质

• Acid pKa: 9.116175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3858892
• LogD (pH = 7.4): 1.3781323
• Log P: 1.3862216
• 摩尔折射率: 67.8787 cm^3
• 极化性: 25.178467 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C13H12N2O3

详细说明

Sigma Aldrich - ADE000483

Other Notes
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