methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase编号: 75162
• 分子式: C14H19BO4
• 平均质量: 262.10926
• 单一同位素质量: 262.13763949
• SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO4/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-11)12(16)17-5/h6-9H,1-5H3
• InChIKey: JBJGSVBGUBATNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC传统名: methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• 别名: 3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酸甲酯; 3-甲氧基羰基苯硼酸频哪醇酯; 3-甲氧羰基苯硼酸频哪醇酯; 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic Acid Methyl Ester; 3-Methoxycarbonylphenylboronic Acid Pinacol Ester; Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 3-(Methoxycarbonyl)benzeneboronic acid, pinacol ester; 3-Carbomethoxyphenylboronic acid pinacol ester; 3-Methoxycarbonylphenylboronic acid pinacol ester

登记号

• CAS号: 480425-35-2
• MDL号: MFCD03789258
• PubChem SID: 162040080; 24881526
• PubChem CID: 2734651

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.048
• LogD (pH = 7.4): 4.048
• Log P: 4.048
• 摩尔折射率: 67.7384 cm^3
• 极化性: 28.418022 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 91-95 °C(lit.); 91-95°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C14H19BO4

详细说明

Sigma Aldrich - 594652

包装
1 g in glass bottle

Toronto Research Chemicals - M226155

3-Methoxycarbonylphenylboronic Acid Pinacol Ester is used in the preparation of non-noviosylated coumermycin A1 analogs targeting heat shock protein 90 dimer with dimeric inhibitors.

参考文献

• Kusuma, B. et al.: J. Med. Chem., 54, 6234 (2011)