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

• ChemBase编号: 54496
• 分子式: C8H5ClN2O
• 平均质量: 180.5911
• 单一同位素质量: 180.00904047
• SMILES: c1(c(nc2c(c1)cc[nH]2)C=O)Cl
• Canonical SMILES: O=Cc1nc2[nH]ccc2cc1Cl
• InChI: InChI=1S/C8H5ClN2O/c9-6-3-5-1-2-10-8(5)11-7(6)4-12/h1-4H,(H,10,11)
• InChIKey: KQSYUIOGXLJFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• IUPAC传统名: 5-chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde
• 别名: 5-Chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde; 5-Chloro-1H-pyrrolo[2,3-b]pyridine-6-carbaldehyde

登记号

• MDL号: MFCD18374132
• PubChem SID: 162059259
• PubChem CID: 50988835

理论计算性质

• Acid pKa: 15.170948
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2128649
• LogD (pH = 7.4): 2.2128873
• Log P: 2.2128875
• 摩尔折射率: 45.9438 cm^3
• 极化性: 17.77956 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1
• 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

• Empirical Formula (Hill Notation): C8H5ClN2O

详细说明

Sigma Aldrich - ADE001097

Other Notes
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