methyl 1,5-naphthyridine-3-carboxylate

• ChemBase编号: 54499
• 分子式: C10H8N2O2
• 平均质量: 188.18272
• 单一同位素质量: 188.05857751
• SMILES: c1(cnc2c(c1)nccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)nccc2
• InChI: InChI=1S/C10H8N2O2/c1-14-10(13)7-5-9-8(12-6-7)3-2-4-11-9/h2-6H,1H3
• InChIKey: NFTLJZNVHGAEDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,5-naphthyridine-3-carboxylate
• IUPAC传统名: methyl 1,5-naphthyridine-3-carboxylate
• 别名: Methyl 1,5-naphthyridine-3-carboxylate; Methyl 1,5-naphthyridine-3-carboxylate

登记号

• MDL号: MFCD18374119
• PubChem SID: 162059262
• PubChem CID: 50989136

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3023252
• LogD (pH = 7.4): 1.3025525
• Log P: 1.3025553
• 摩尔折射率: 49.4757 cm^3
• 极化性: 20.4691 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 2
• 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): C10H8N2O2

详细说明

Sigma Aldrich - ADE000872

Other Notes
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