methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate

• ChemBase编号: 44904
• 分子式: C11H13NO4
• 平均质量: 223.22522
• 单一同位素质量: 223.0844579
• SMILES: c1(c(ncc(c1)/C=C/C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO4/c1-14-9-6-8(4-5-10(13)15-2)7-12-11(9)16-3/h4-7H,1-3H3/b5-4+
• InChIKey: OTNZBEPTBKZVIJ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate; methyl (2E)-3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate
• IUPAC传统名: methyl 3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate; methyl (2E)-3-(5,6-dimethoxypyridin-3-yl)prop-2-enoate
• 别名: Methyl 3-(5,6-dimethoxypyridin-3-yl)acrylate; Methyl 3-(5,6-dimethoxypyridin-3-yl)acrylate

登记号

• MDL号: MFCD12401640
• PubChem SID: 162049667
• PubChem CID: 46737841

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.576381
• LogD (pH = 7.4): 1.5767515
• Log P: 1.5767562
• 摩尔折射率: 58.912 cm^3
• 极化性: 22.470255 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 5
• 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

• Empirical Formula (Hill Notation): C11H13NO4

详细说明

Sigma Aldrich - ADE000642

Other Notes
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