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

• ChemBase编号: 51614
• 分子式: C10H13FN2O
• 平均质量: 196.2214232
• 单一同位素质量: 196.10119127
• SMILES: c1c(nc(cc1)N1CCC(C1)CO)F
• Canonical SMILES: OCC1CCN(C1)c1cccc(n1)F
• InChI: InChI=1S/C10H13FN2O/c11-9-2-1-3-10(12-9)13-5-4-8(6-13)7-14/h1-3,8,14H,4-7H2
• InChIKey: CIKOLVHCNTXPCL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD15530286
• PubChem SID: 162056377
• PubChem CID: 46318151

理论计算性质

• Acid pKa: 15.428478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3703517
• LogD (pH = 7.4): 1.3703557
• Log P: 1.3703558
• 摩尔折射率: 53.7168 cm^3
• 极化性: 19.37028 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 - ADE000803

Other Notes
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