2-bromo-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 54472
• 分子式: C12H17BBrNO3
• 平均质量: 313.98328
• 单一同位素质量: 313.04848581
• SMILES: c1cnc(c(c1B1OC(C(O1)(C)C)(C)C)OC)Br
• Canonical SMILES: COc1c(Br)nccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BBrNO3/c1-11(2)12(3,4)18-13(17-11)8-6-7-15-10(14)9(8)16-5/h6-7H,1-5H3
• InChIKey: IGZDSVOBSNWDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-bromo-3-methoxy-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-Bromo-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Bromo-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• MDL号: MFCD17171339
• PubChem SID: 162059235
• PubChem CID: 49761590

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5251
• LogD (pH = 7.4): 3.5251
• Log P: 3.5251
• 摩尔折射率: 68.4844 cm^3
• 极化性: 28.503847 Å^3
• 极化表面积: 40.58 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H17BBrNO3

详细说明

Sigma Aldrich - ADE000158

Other Notes
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