[2-methoxy-5-(propan-2-yl)phenyl]boronic acid

• ChemBase编号: 140785
• 分子式: C10H15BO3
• 平均质量: 194.0353
• 单一同位素质量: 194.11142474
• SMILES: B(c1cc(ccc1OC)C(C)C)(O)O
• Canonical SMILES: COc1ccc(cc1B(O)O)C(C)C
• InChI: InChI=1S/C10H15BO3/c1-7(2)8-4-5-10(14-3)9(6-8)11(12)13/h4-7,12-13H,1-3H3
• InChIKey: UTKAEAGLVJFBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-5-(propan-2-yl)phenyl]boronic acid
• IUPAC传统名: 5-isopropyl-2-methoxyphenylboronic acid
• 别名: 5-异丙基-2-甲氧基苯硼酸; 5-Isopropyl-2-methoxyphenylboronic acid; 5-Isopropyl-2-methoxybenzeneboronic acid; 5-Isopropyl-2-methoxybenzeneboronic acid; [2-Methoxy-5-(1-methylethyl)phenyl]boronic acid; 5-Isopropyl-2-methoxyphenylboronic acid; 5-ISOPROPYL-2-METHOXYPHENYLBORONIC ACID

登记号

• CAS号: 216393-63-4
• MDL号: MFCD01318154
• Beilstein号: 9193266
• PubChem SID: 162235025; 24885577
• PubChem CID: 4589190

理论计算性质

• Acid pKa: 8.427459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5805898
• LogD (pH = 7.4): 2.5423326
• Log P: 2.5811
• 摩尔折射率: 51.2575 cm^3
• 极化性: 21.495857 Å^3
• 极化表面积: 49.69 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: 84-88 °C; 85-87°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%; 98+%
• Empirical Formula (Hill Notation): C10H15BO3

详细说明

Sigma Aldrich - 680583

General description
可能含不定量的酸酐
包装
1, 10 g in glass bottle
Application
Reactant involved in the synthesis of many biologically active molecules including:
• Oxazolidinones for use as cholesteryl ester transfer protein inhibitors for atherosclerosis treatment1,2
• Selective quinazolinyl-phenol inhibitors of CHK1 as antitumor and radioprotectants3
• Biaryl-containing carbamates as CETP inhibitors4
• α -Sulfone hydroxamates as MMP inhibitors5Reactant involved in Suzuki-Miyaura cross coupling with 2-nitroarenediazonium tetrafluoroborate for synthesis of 2-nitrobiphenyls6