[2-fluoro-6-(pyrrolidin-1-yl)pyridin-3-yl]methanol

• ChemBase编号: 51625
• 分子式: C10H13FN2O
• 平均质量: 196.2214232
• 单一同位素质量: 196.10119127
• SMILES: c1c(nc(c(c1)CO)F)N1CCCC1
• Canonical SMILES: OCc1ccc(nc1F)N1CCCC1
• InChI: InChI=1S/C10H13FN2O/c11-10-8(7-14)3-4-9(12-10)13-5-1-2-6-13/h3-4,14H,1-2,5-7H2
• InChIKey: RNUQRVOOLHSXKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15530296
• PubChem SID: 162056388
• PubChem CID: 46318159

理论计算性质

• Acid pKa: 14.366088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6331534
• LogD (pH = 7.4): 1.633155
• Log P: 1.6331551
• 摩尔折射率: 54.2312 cm^3
• 极化性: 19.364244 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 2
• 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): C10H13FN2O

详细说明

Sigma Aldrich - ADE000814

Other Notes
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