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

• ChemBase编号: 88296
• 分子式: C12H15BN2O2
• 平均质量: 230.0707
• 单一同位素质量: 230.12265813
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14/h5-7H,1-4H3
• InChIKey: SARWEPUHGNIVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• 别名: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinecarbonitrile; 2-Cyanopyridine-4-boronic Acid Pinacol Ester; 2-Cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Cyanopyridine-4-boronic acid, pinacol ester 95%

登记号

• CAS号: 741709-62-6
• PubChem SID: 162075273
• PubChem CID: 45786293

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8026
• LogD (pH = 7.4): 2.8026
• Log P: 2.8026
• 摩尔折射率: 58.9058 cm^3
• 极化性: 24.939632 Å^3
• 极化表面积: 55.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - C987680

A pyridylborane derivative evaluated for its kinase inhibitory activity.

参考文献

• Yan, J., et al.: Med. Res. Rev., 25, 490 (2005)