2-methoxy-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 51601
• 分子式: C13H20BNO3
• 平均质量: 249.1138
• 单一同位素质量: 249.15362391
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OC)C
• Canonical SMILES: COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H20BNO3/c1-9-7-10(11(16-6)15-8-9)14-17-12(2,3)13(4,5)18-14/h7-8H,1-6H3
• InChIKey: BMIBJCFFZPYJHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1083168-84-6
• MDL号: MFCD12923399
• PubChem SID: 162056364
• PubChem CID: 46318122

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.501313
• LogD (pH = 7.4): 3.5015965
• Log P: 3.5016
• 摩尔折射率: 65.3741 cm^3
• 极化性: 27.389717 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): C13H20BNO3

详细说明

Sigma Aldrich - ADE000769

Other Notes
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