1,5-naphthyridine-3-carboxylic acid

• ChemBase编号: 54484
• 分子式: C9H6N2O2
• 平均质量: 174.15614
• 单一同位素质量: 174.04292744
• SMILES: c1c(cc2c(n1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)6-4-8-7(11-5-6)2-1-3-10-8/h1-5H,(H,12,13)
• InChIKey: BWIFRKKQXKCKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-naphthyridine-3-carboxylic acid
• IUPAC传统名: 1,5-naphthyridine-3-carboxylic acid
• 别名: 1,5-Naphthyridine-3-carboxylic acid; 1,5-Naphthyridine-3-carboxylic acid

登记号

• CAS号: 90418-64-7
• MDL号: MFCD13179643
• PubChem SID: 162059247
• PubChem CID: 18663323

理论计算性质

• Acid pKa: 3.6894295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8543308
• LogD (pH = 7.4): -2.353838
• Log P: 0.9566613
• 摩尔折射率: 44.7066 cm^3
• 极化性: 18.373114 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.99653

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6N2O2

详细说明

Sigma Aldrich - ADE000868

Other Notes
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