6-chloro-1H-pyrrolo[3,2-b]pyridine

• ChemBase编号: 29728
• 分子式: C7H5ClN2
• 平均质量: 152.581
• 单一同位素质量: 152.01412585
• SMILES: c1(cnc2c(c1)[nH]cc2)Cl
• Canonical SMILES: Clc1cnc2c(c1)[nH]cc2
• InChI: InChI=1S/C7H5ClN2/c8-5-3-7-6(10-4-5)1-2-9-7/h1-4,9H
• InChIKey: UWROBKHIEKWFAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1H-pyrrolo[3,2-b]pyridine
• IUPAC传统名: 6-chloro-1H-pyrrolo[3,2-b]pyridine
• 别名: 6-Chloro-1H-pyrrolo[3,2-b]pyridine; 6-Chloro-1H-pyrrolo[3,2-b]pyridine

登记号

• CAS号: 1021339-19-4
• MDL号: MFCD10574982
• PubChem SID: 160993035
• PubChem CID: 26076400

理论计算性质

• Acid pKa: 14.072667
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8431573
• LogD (pH = 7.4): 1.8442168
• Log P: 1.8442304
• 摩尔折射率: 39.4204 cm^3
• 极化性: 16.527792 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 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: 95+%
• Empirical Formula (Hill Notation): C7H5ClN2

详细说明

Sigma Aldrich - ADE000965

Other Notes
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