2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 70125
• 分子式: C13H19BO3
• 平均质量: 234.09916
• 单一同位素质量: 234.14272487
• SMILES: O1B(OC(C1(C)C)(C)C)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h6-9H,1-5H3
• InChIKey: DMKREZLZDOSDQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 3-Methoxyphenylboronic acid pinacol ester; 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Methoxybenzeneboronic acid, pinacol ester; 3-Methoxyphenylboronic acid pinacol ester; 2-(3-METHOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE; 3-Methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; m-(Pinacolboryl)anisol

登记号

• CAS号: 325142-84-5
• MDL号: MFCD05863915
• PubChem SID: 162035850
• PubChem CID: 11413643

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6477
• LogD (pH = 7.4): 3.6477
• Log P: 3.6477
• 摩尔折射率: 62.1763 cm^3
• 极化性: 26.516893 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 密度: 1.028 g/mL at 25 °C
• 折射率: n20/D 1.502

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 98%
• Empirical Formula (Hill Notation): C13H19BO3

详细说明

Sigma Aldrich - 739995

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M265905

3-Methoxyphenylboronic Acid Pinacol Ester is used in the preparation of inhibitors of TGF-β1 and activin A signalling.

参考文献

• Ciayadi, R. et al.: Bioorg. Med. Chem. Lett., 21, 5642 (2011)