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

• ChemBase编号: 54465
• 分子式: C10H10N2O
• 平均质量: 174.1992
• 单一同位素质量: 174.07931295
• SMILES: c1(cnc2c(c1)cc([nH]2)CC)C=O
• Canonical SMILES: O=Cc1cnc2c(c1)cc([nH]2)CC
• InChI: InChI=1S/C10H10N2O/c1-2-9-4-8-3-7(6-13)5-11-10(8)12-9/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: RQZRWBCJDGIEKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1246088-51-6
• MDL号: MFCD17171332
• PubChem SID: 162059228
• PubChem CID: 49761644

理论计算性质

• Acid pKa: 14.899652
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6547565
• LogD (pH = 7.4): 1.656363
• Log P: 1.6563835
• 摩尔折射率: 51.1979 cm^3
• 极化性: 19.476318 Å^3
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 2
• 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): C10H10N2O

详细说明

Sigma Aldrich - ADE001083

Other Notes
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