ethyl (2E)-3-(6-aminopyridin-3-yl)prop-2-enoate

• ChemBase编号: 15483
• 分子式: C10H12N2O2
• 平均质量: 192.21448
• 单一同位素质量: 192.08987763
• SMILES: c1c(ncc(c1)/C=C/C(=O)OCC)N
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(nc1)N
• InChI: InChI=1S/C10H12N2O2/c1-2-14-10(13)6-4-8-3-5-9(11)12-7-8/h3-7H,2H2,1H3,(H2,11,12)/b6-4+
• InChIKey: GXLHWGSBMOMMOD-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2E)-3-(6-aminopyridin-3-yl)prop-2-enoate; ethyl 3-(6-aminopyridin-3-yl)prop-2-enoate
• IUPAC传统名: ethyl (2E)-3-(6-aminopyridin-3-yl)prop-2-enoate; ethyl 3-(6-aminopyridin-3-yl)prop-2-enoate
• 别名: 3-(6-Amino-pyridin-3-yl)-acrylic acid ethyl ester; 3-(6-Amino-pyridin-3-yl)-acrylic acid ethyl ester

登记号

• CAS号: 227963-57-7
• MDL号: MFCD04039876
• PubChem SID: 160978790
• PubChem CID: 17750163

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53776836
• LogD (pH = 7.4): 1.375945
• Log P: 1.4199808
• 摩尔折射率: 55.4346 cm^3
• 极化性: 20.375708 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142.8-142.9°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C10H12N2O2

详细说明

Sigma Aldrich - ADE000252

Other Notes
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