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

• ChemBase编号: 65547
• 分子式: C11H11BrIN3O2
• 平均质量: 424.03241
• 单一同位素质量: 422.90793661
• SMILES: c1(cnc2c(c1)c(nn2C(=O)OC(C)(C)C)Br)I
• Canonical SMILES: Ic1cnc2c(c1)c(Br)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H11BrIN3O2/c1-11(2,3)18-10(17)16-9-7(8(12)15-16)4-6(13)5-14-9/h4-5H,1-3H3
• InChIKey: ZJYGWJIOZGJLEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20487041
• PubChem SID: 162031286
• PubChem CID: 71299070

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3423762
• LogD (pH = 7.4): 3.3423762
• Log P: 3.3423762
• 摩尔折射率: 80.3958 cm^3
• 极化性: 31.394285 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): C11H11BrIN3O2

详细说明

Sigma Aldrich - ADE000072

Other Notes
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