tert-butyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

• ChemBase编号: 54592
• 分子式: C11H12BrN3O2
• 平均质量: 298.13588
• 单一同位素质量: 297.01128864
• SMILES: c1(cnc2c(c1)cnn2C(=O)OC(C)(C)C)Br
• Canonical SMILES: Brc1cnc2c(c1)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12BrN3O2/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9/h4-6H,1-3H3
• InChIKey: OJBWUSKWFSCYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate
• IUPAC传统名: tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate
• 别名: tert-Butyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate; tert-Butyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

登记号

• MDL号: MFCD18803503
• PubChem SID: 162059355
• PubChem CID: 50986454

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2079098
• LogD (pH = 7.4): 2.2079098
• Log P: 2.2079098
• 摩尔折射率: 66.1911 cm^3
• 极化性: 25.922247 Å^3
• 极化表面积: 57.01 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): C11H12BrN3O2

详细说明

Sigma Aldrich - ADE000067

Other Notes
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