3-(2-amino-5-fluoropyridin-3-yl)prop-2-yn-1-ol

• ChemBase编号: 51582
• 分子式: C8H7FN2O
• 平均质量: 166.1523832
• 单一同位素质量: 166.05424107
• SMILES: c1(cnc(c(c1)C#CCO)N)F
• Canonical SMILES: Nc1ncc(cc1C#CCO)F
• InChI: InChI=1S/C8H7FN2O/c9-7-4-6(2-1-3-12)8(10)11-5-7/h4-5,12H,3H2,(H2,10,11)
• InChIKey: JAMCIQXSFLRARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-5-fluoropyridin-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(2-amino-5-fluoropyridin-3-yl)prop-2-yn-1-ol
• 别名: 3-(2-Amino-5-fluoropyridin-3-yl)prop-2-yn-1-ol; 3-(2-Amino-5-fluoropyridin-3-yl)prop-2-yn-1-ol

登记号

• MDL号: MFCD16628219
• PubChem SID: 162056345
• PubChem CID: 49761570

理论计算性质

• Acid pKa: 14.060492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.36856437
• LogD (pH = 7.4): 0.37027913
• Log P: 0.37030113
• 摩尔折射率: 41.5792 cm^3
• 极化性: 15.345748 Å^3
• 极化表面积: 59.14 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): C8H7FN2O

详细说明

Sigma Aldrich - ADE000122

Other Notes
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