1H-pyrrolo[2,3-b]pyridin-5-ol

• ChemBase编号: 21396
• 分子式: C7H6N2O
• 平均质量: 134.13534
• 单一同位素质量: 134.04801282
• SMILES: c12c(cc(cn1)O)cc[nH]2
• Canonical SMILES: Oc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9)
• InChIKey: VUQZKLXKFUBWRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrrolo[2,3-b]pyridin-5-ol
• IUPAC传统名: 1H-pyrrolo[2,3-b]pyridin-5-ol
• 别名: 1H-Pyrrolo[2,3-b]pyridin-5-ol; 1H-Pyrrolo[2,3-b]pyridin-5-ol

登记号

• CAS号: 98549-88-3
• MDL号: MFCD08272242
• PubChem SID: 160984703
• PubChem CID: 22030722

理论计算性质

• Acid pKa: 10.430922
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8956053
• LogD (pH = 7.4): 0.91753834
• Log P: 0.91823214
• 摩尔折射率: 36.9211 cm^3
• 极化性: 14.576174 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 219-220°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%
• Empirical Formula (Hill Notation): C7H6N2O

详细说明

Sigma Aldrich - ADE000886

Other Notes
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