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

• ChemBase编号: 89123
• 分子式: C12H16BNO3
• 平均质量: 233.07134
• 单一同位素质量: 233.12232378
• SMILES: O1B(c2ccc(nc2)C=O)OC(C1(C)C)(C)C
• Canonical SMILES: O=Cc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO3/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(8-15)14-7-9/h5-8H,1-4H3
• InChIKey: FCWAOWVIYGJOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
• IUPAC传统名: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbaldehyde
• 别名: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxaldehyde; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinaldehyde; 6-Formylpyridine-3-boronic acid, pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinaldehyde; 2-FORMYLPYRIDINE-5-BORONIC ACID PINACOLATE

登记号

• CAS号: 1073354-14-9
• MDL号: MFCD06659508
• PubChem SID: 162076007
• PubChem CID: 44754839

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.021492
• LogD (pH = 7.4): 3.0217962
• Log P: 3.0218
• 摩尔折射率: 59.755 cm^3
• 极化性: 25.005499 Å^3
• 极化表面积: 48.42 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: Harmful/Irritant/Store under Argon

产品相关信息

• 纯度: 95+%; 98%