3-[3-(benzyloxy)pyridin-2-yl]prop-2-yn-1-ol

• ChemBase编号: 50540
• 分子式: C15H13NO2
• 平均质量: 239.26922
• 单一同位素质量: 239.09462866
• SMILES: c1cnc(c(c1)OCc1ccccc1)C#CCO
• Canonical SMILES: OCC#Cc1ncccc1OCc1ccccc1
• InChI: InChI=1S/C15H13NO2/c17-11-5-8-14-15(9-4-10-16-14)18-12-13-6-2-1-3-7-13/h1-4,6-7,9-10,17H,11-12H2
• InChIKey: COBXXSXAUUFNMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(benzyloxy)pyridin-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[3-(benzyloxy)pyridin-2-yl]prop-2-yn-1-ol
• 别名: 3-(3-(Benzyloxy)pyridin-2-yl)prop-2-yn-1-ol; 3-(3-(Benzyloxy)pyridin-2-yl)prop-2-yn-1-ol

登记号

• CAS号: 1203499-09-5
• MDL号: MFCD13176637
• PubChem SID: 162055303
• PubChem CID: 46318095

理论计算性质

• Acid pKa: 13.919186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4109278
• LogD (pH = 7.4): 2.4146717
• Log P: 2.4147198
• 摩尔折射率: 67.0527 cm^3
• 极化性: 26.581087 Å^3
• 极化表面积: 42.35 Å^2
• 可自由旋转的化学键: 5
• 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): C15H13NO2

详细说明

Sigma Aldrich - ADE000725

Other Notes
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