methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 54590
• 分子式: C9H7BrN2O2
• 平均质量: 255.06808
• 单一同位素质量: 253.96908947
• SMILES: c1(cnc2c(c1)cc([nH]2)C(=O)OC)Br
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ncc(c2)Br
• InChI: InChI=1S/C9H7BrN2O2/c1-14-9(13)7-3-5-2-6(10)4-11-8(5)12-7/h2-4H,1H3,(H,11,12)
• InChIKey: PMCRRTVKYSKHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: Methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate; Methyl 5-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

登记号

• MDL号: MFCD17214374
• PubChem SID: 162059353
• PubChem CID: 50989134

理论计算性质

• Acid pKa: 10.475383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9135029
• LogD (pH = 7.4): 1.9136995
• Log P: 1.9140282
• 摩尔折射率: 54.4658 cm^3
• 极化性: 21.293789 Å^3
• 极化表面积: 54.98 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): C9H7BrN2O2

详细说明

Sigma Aldrich - ADE001121

Other Notes
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