methyl 3-(1,5-naphthyridin-3-yl)prop-2-enoate

• ChemBase编号: 54500
• 分子式: C12H10N2O2
• 平均质量: 214.22
• 单一同位素质量: 214.07422757
• SMILES: c1(cnc2c(c1)nccc2)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)nccc2
• InChI: InChI=1S/C12H10N2O2/c1-16-12(15)5-4-9-7-11-10(14-8-9)3-2-6-13-11/h2-8H,1H3/b5-4+
• InChIKey: FJBYEFBNBGNGPC-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1,5-naphthyridin-3-yl)prop-2-enoate; methyl (2E)-3-(1,5-naphthyridin-3-yl)prop-2-enoate
• IUPAC传统名: methyl 3-(1,5-naphthyridin-3-yl)prop-2-enoate; methyl (2E)-3-(1,5-naphthyridin-3-yl)prop-2-enoate
• 别名: (E)-Methyl 3-(1,5-naphthyridin-3-yl)acrylate; (E)-Methyl 3-(1,5-naphthyridin-3-yl)acrylate

登记号

• MDL号: MFCD18374120
• PubChem SID: 162059263
• PubChem CID: 50989092

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8410803
• LogD (pH = 7.4): 1.8411454
• Log P: 1.8411462
• 摩尔折射率: 59.2214 cm^3
• 极化性: 24.01237 Å^3
• 极化表面积: 52.08 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): C12H10N2O2

详细说明

Sigma Aldrich - ADE000873

Other Notes
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