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

• ChemBase编号: 54422
• 分子式: C10H10N2O2
• 平均质量: 190.1986
• 单一同位素质量: 190.07422757
• SMILES: c1(cnc2c(c1)cc([nH]2)CC)C(=O)O
• Canonical SMILES: CCc1cc2c([nH]1)ncc(c2)C(=O)O
• InChI: InChI=1S/C10H10N2O2/c1-2-8-4-6-3-7(10(13)14)5-11-9(6)12-8/h3-5H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: YZHXLFCIHKFJDA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1241950-73-1
• MDL号: MFCD17171307
• PubChem SID: 162059185
• PubChem CID: 49761615

理论计算性质

• Acid pKa: 1.7711662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.046706736
• LogD (pH = 7.4): -1.6186318
• Log P: 0.9590989
• 摩尔折射率: 51.8701 cm^3
• 极化性: 19.912296 Å^3
• 极化表面积: 65.98 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): C10H10N2O2

详细说明

Sigma Aldrich - ADE001053

Other Notes
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