2-acetamidopyridine-4-carboxylic acid

• ChemBase编号: 21452
• 分子式: C8H8N2O3
• 平均质量: 180.16072
• 单一同位素质量: 180.05349213
• SMILES: C(=O)(c1ccnc(c1)NC(=O)C)O
• Canonical SMILES: CC(=O)Nc1nccc(c1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-5(11)10-7-4-6(8(12)13)2-3-9-7/h2-4H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: VNQIEKXUBYBTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamidopyridine-4-carboxylic acid
• IUPAC传统名: 2-acetamidopyridine-4-carboxylic acid
• 别名: 2-Acetylamino-isonicotinic acid; 2-Acetylamino-isonicotinic acid; 2-(Acetylamino)pyridine-4-carboxylic acid; 2-(Acetylamino)isonicotinic acid 97%; 2-ACETYLAMINOISONICOTINIC ACID

登记号

• CAS号: 54221-95-3; 5327-32-2
• MDL号: MFCD00233713
• PubChem SID: 160984759
• PubChem CID: 3774466

理论计算性质

• Acid pKa: 3.5968313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6685603
• LogD (pH = 7.4): -3.1042652
• Log P: 0.2453242
• 摩尔折射率: 46.3338 cm^3
• 极化性: 16.735695 Å^3
• 极化表面积: 79.29 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: 286-287°C; 286-290°C

安全信息

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

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2O3

详细说明

Sigma Aldrich - ADE000361

Other Notes
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