1-[(tert-butoxy)carbonyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

• ChemBase编号: 50640
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: Cc1cnc2c(c1)c(cn2C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O4/c1-8-5-9-10(12(17)18)7-16(11(9)15-6-8)13(19)20-14(2,3)4/h5-7H,1-4H3,(H,17,18)
• InChIKey: ZAIRJIDIJWMCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-5-methylpyrrolo[2,3-b]pyridine-3-carboxylic acid
• 别名: 1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylic acid; 1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid; 1-(tert-Butoxycarbonyl)-5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

登记号

• CAS号: 1198097-92-5
• MDL号: MFCD13176651
• PubChem SID: 162055403
• PubChem CID: 46318187

理论计算性质

• Acid pKa: 3.4654033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36029145
• LogD (pH = 7.4): -0.99976283
• Log P: 2.3858616
• 摩尔折射率: 71.9371 cm^3
• 极化性: 28.058853 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 3
• 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): C14H16N2O4

详细说明

Sigma Aldrich - ADE001037

Other Notes
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