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

• ChemBase编号: 18916
• 分子式: C7H7N3
• 平均质量: 133.15058
• 单一同位素质量: 133.06399724
• SMILES: c1(cnc2c(c1)cc[nH]2)N
• Canonical SMILES: Nc1cnc2c(c1)cc[nH]2
• InChI: InChI=1S/C7H7N3/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,8H2,(H,9,10)
• InChIKey: PLWBENCHEUFMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrrolo[2,3-b]pyridin-5-amine
• IUPAC传统名: 1H-pyrrolo[2,3-b]pyridin-5-amine
• 别名: 1H-Pyrrolo[2,3-b]pyridin-5-ylamine; 1H-Pyrrolo[2,3-b]pyridin-5-ylamine; 5-Amino-7-azaindole

登记号

• CAS号: 100960-07-4
• MDL号: MFCD06659683
• PubChem SID: 160982223
• PubChem CID: 11715187

理论计算性质

• Acid pKa: 17.009144
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2841575
• LogD (pH = 7.4): 0.39127797
• Log P: 0.39287147
• 摩尔折射率: 39.6406 cm^3
• 极化性: 15.113146 Å^3
• 极化表面积: 54.7 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: 128-129°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C7H7N3

详细说明

Sigma Aldrich - ADE000889

Other Notes
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