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

• ChemBase编号: 32543
• 分子式: C13H17BN2O3
• 平均质量: 260.09668
• 单一同位素质量: 260.13322281
• SMILES: c1(cncc(c1B1OC(C(O1)(C)C)(C)C)C#N)OC
• Canonical SMILES: COc1cncc(c1B1OC(C(O1)(C)C)(C)C)C#N
• InChI: InChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)11-9(6-15)7-16-8-10(11)17-5/h7-8H,1-5H3
• InChIKey: JWCPQLRMUARVHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1247726-68-6
• MDL号: MFCD11857687
• PubChem SID: 160995850
• PubChem CID: 46736781

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1508
• LogD (pH = 7.4): 2.1508
• Log P: 2.1508
• 摩尔折射率: 65.741 cm^3
• 极化性: 27.467484 Å^3
• 极化表面积: 64.37 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): C13H17BN2O3

详细说明

Sigma Aldrich - ADE000550

Other Notes
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