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

• ChemBase编号: 88165
• 分子式: C13H19BO3
• 平均质量: 234.09916
• 单一同位素质量: 234.14272487
• SMILES: B1(c2c(cccc2)OC)OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-8-6-7-9-11(10)15-5/h6-9H,1-5H3
• InChIKey: ASDFSWMHZSWXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-(2-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-甲氧基苯硼酸频哪酯; 2-(2-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; o-(Pinacolboryl)anisol; 2-Methoxyphenylboronic Acid Pinacol Ester; 2-Methoxybenzeneboronic acid pinacol ester; 2-(2-METHOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE; 2-Methoxybenzeneboronic acid, pinacol ester 97%

登记号

• CAS号: 190788-60-4
• MDL号: MFCD05863916
• PubChem SID: 162075194
• PubChem CID: 11402049

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: 26.518795 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

• 熔点: 78-80°C; 78-80°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: 否

产品相关信息

• 纯度: 97%; 98%

详细说明

Toronto Research Chemicals - M265900

2-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)