1,5-naphthyridin-3-ylmethanol

• ChemBase编号: 54519
• 分子式: C9H8N2O
• 平均质量: 160.17262
• 单一同位素质量: 160.06366289
• SMILES: c1c(cc2c(n1)cccn2)CO
• Canonical SMILES: OCc1cnc2c(c1)nccc2
• InChI: InChI=1S/C9H8N2O/c12-6-7-4-9-8(11-5-7)2-1-3-10-9/h1-5,12H,6H2
• InChIKey: FONKMHAKOWUIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-naphthyridin-3-ylmethanol; (1,5-naphthyridin-3-yl)methanol
• IUPAC传统名: 1,5-naphthyridin-3-ylmethanol
• 别名: (1,5-Naphthyridin-3-yl)methanol; (1,5-Naphthyridin-3-yl)methanol

登记号

• MDL号: MFCD18374126
• PubChem SID: 162059282
• PubChem CID: 50990668

理论计算性质

• Acid pKa: 14.513836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5316702
• LogD (pH = 7.4): 0.53172785
• Log P: 0.5317286
• 摩尔折射率: 44.2663 cm^3
• 极化性: 18.516218 Å^3
• 极化表面积: 46.01 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
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C9H8N2O

详细说明

Sigma Aldrich - ADE000879

Other Notes
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