3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-yn-1-ol

• ChemBase编号: 51606
• 分子式: C12H13FN2O
• 平均质量: 220.2428232
• 单一同位素质量: 220.10119127
• SMILES: c1(c(nc(cc1)N1CCCC1)F)C#CCO
• Canonical SMILES: OCC#Cc1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C12H13FN2O/c13-12-10(4-3-9-16)5-6-11(14-12)15-7-1-2-8-15/h5-6,16H,1-2,7-9H2
• InChIKey: NLUUDIUPNHSUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]prop-2-yn-1-ol
• 别名: 3-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)prop-2-yn-1-ol; 3-(2-Fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)-prop-2-yn-1-ol; 3-(2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl)prop-2-yn-1-ol

登记号

• MDL号: MFCD16628229
• PubChem SID: 162056369
• PubChem CID: 49761593

理论计算性质

• Acid pKa: 14.038685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1069987
• LogD (pH = 7.4): 2.106999
• Log P: 2.1069992
• 摩尔折射率: 59.8631 cm^3
• 极化性: 21.937263 Å^3
• 极化表面积: 36.36 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): C12H13FN2O

详细说明

Sigma Aldrich - ADE000794

Other Notes
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