methyl 3-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate

• ChemBase编号: 51550
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(nc1OC)N1CCCC1
• InChI: InChI=1S/C14H18N2O3/c1-18-13(17)8-6-11-5-7-12(15-14(11)19-2)16-9-3-4-10-16/h5-8H,3-4,9-10H2,1-2H3/b8-6+
• InChIKey: PSIKWHHQFIKLJX-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate; methyl (2E)-3-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate
• IUPAC传统名: methyl 3-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate; methyl (2E)-3-[2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-enoate
• 别名: (E)-Methyl 3-(2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)acrylate; (E)-Methyl 3-(2-methoxy-6-(pyrrolidin-1-yl)-pyridin-3-yl)acrylate; (E)-Methyl 3-(2-methoxy-6-(pyrrolidin-1-yl)pyridin-3-yl)acrylate

登记号

• MDL号: MFCD15530248
• PubChem SID: 162056313
• PubChem CID: 46318065

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8249414
• LogD (pH = 7.4): 2.8424978
• Log P: 2.8427262
• 摩尔折射率: 74.7319 cm^3
• 极化性: 27.701944 Å^3
• 极化表面积: 51.66 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C14H18N2O3

详细说明

Sigma Aldrich - ADE000089

Other Notes
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