1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase编号: 23827
• 分子式: C8H6N2O2
• 平均质量: 162.14544
• 单一同位素质量: 162.04292744
• SMILES: c1cnc2c(c1C(=O)O)cc[nH]2
• Canonical SMILES: OC(=O)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: HPPPHDPVSYYWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC传统名: 1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• 别名: 1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid; 1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid; 7-Azaindole-4-carboxylic acid; 1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid

登记号

• CAS号: 479553-01-0
• MDL号: MFCD08272236
• PubChem SID: 160987134
• PubChem CID: 22477426

理论计算性质

• Acid pKa: 3.5939395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0515789
• LogD (pH = 7.4): -2.4760737
• Log P: 0.734058
• 摩尔折射率: 42.1964 cm^3
• 极化性: 16.322628 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >330; >330 °C; >330°C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: >97%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6N2O2

详细说明

Sigma Aldrich - ADE000938

Other Notes
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