tert-butyl N-[(6-bromo-2-chloropyridin-3-yl)methyl]carbamate

• ChemBase编号: 33017
• 分子式: C11H14BrClN2O2
• 平均质量: 321.59806
• 单一同位素质量: 319.99271738
• SMILES: c1c(nc(c(c1)CNC(=O)OC(C)(C)C)Cl)Br
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(nc1Cl)Br
• InChI: InChI=1S/C11H14BrClN2O2/c1-11(2,3)17-10(16)14-6-7-4-5-8(12)15-9(7)13/h4-5H,6H2,1-3H3,(H,14,16)
• InChIKey: ZPJUAFUDQXGVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(6-bromo-2-chloropyridin-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(6-bromo-2-chloropyridin-3-yl)methyl]carbamate
• 别名: tert-Butyl (6-bromo-2-chloropyridin-3-yl)methylcarbamate; tert-Butyl (6-bromo-2-chloropyridin-3-yl)-methylcarbamate; tert-Butyl (6-bromo-2-chloropyridin-3-yl)methylcarbamate

登记号

• MDL号: MFCD12026767
• PubChem SID: 160996324
• PubChem CID: 46736883

理论计算性质

• Acid pKa: 12.449537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1719356
• LogD (pH = 7.4): 3.1719322
• Log P: 3.1719358
• 摩尔折射率: 71.5786 cm^3
• 极化性: 27.323748 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C11H14BrClN2O2

详细说明

Sigma Aldrich - ADE000629

Other Notes
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