methyl 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]prop-2-enoate

• ChemBase编号: 51570
• 分子式: C13H15FN2O2
• 平均质量: 250.2688032
• 单一同位素质量: 250.11175595
• SMILES: c1c(nc(cc1/C=C/C(=O)OC)N1CCCC1)F
• Canonical SMILES: COC(=O)/C=C/c1cc(F)nc(c1)N1CCCC1
• InChI: InChI=1S/C13H15FN2O2/c1-18-13(17)5-4-10-8-11(14)15-12(9-10)16-6-2-3-7-16/h4-5,8-9H,2-3,6-7H2,1H3/b5-4+
• InChIKey: RZEPZLUMSUCULD-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]prop-2-enoate; methyl (2E)-3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]prop-2-enoate
• IUPAC传统名: methyl 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]prop-2-enoate; methyl (2E)-3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl]prop-2-enoate
• 别名: (E)-Methyl 3-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)acrylate; (E)-Methyl 3-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-4-yl)acrylate

登记号

• MDL号: MFCD15530268
• PubChem SID: 162056333
• PubChem CID: 46318084

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9425678
• LogD (pH = 7.4): 2.9425726
• Log P: 2.9425726
• 摩尔折射率: 69.1863 cm^3
• 极化性: 24.870808 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 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): C13H15FN2O2

详细说明

Sigma Aldrich - ADE000110

Other Notes
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