4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 32916
• 分子式: C11H16BNO2
• 平均质量: 205.06124
• 单一同位素质量: 205.12740916
• SMILES: c1(B2OC(C(O2)(C)C)(C)C)ccncc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccncc1
• InChI: InChI=1S/C11H16BNO2/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h5-8H,1-4H3
• InChIKey: NLTIETZTDSJANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 吡啶-4-硼酸频哪醇酯; 4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)吡啶; 4-吡啶基硼酸频哪醇酯; 4-吡啶硼酸频哪醇酯; (4-Pyridyl)boronic Acid Pinacol Ester; 2-(Pyrid-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-(pyridin-4-yl)-1,3,2-dioxaborolane; Pyridine-4-boronic Acid Pinacol Ester; 4-Pyridineboronic Acid Pinacol Ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; Pyridine-4-boronic acid, pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-(4-Pyridyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Pyridine-4-boronic acid pinacol ester; Pyridine-4-boronic acid pinacolate; 2-(4-Pyridyl)-4,4,5,5-tetramethyl-1,3-dioxaborolane; 2-(Pyridin-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Pyridylboronic acid pinacol ester; 4-Pyridineboronic acid pinacol ester

登记号

• CAS号: 181219-01-2
• MDL号: MFCD01319051
• Beilstein号: 7919059
• PubChem SID: 24880950; 160996223
• PubChem CID: 2734648

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5880868
• LogD (pH = 7.4): 2.5884948
• Log P: 2.5885
• 摩尔折射率: 53.5562 cm^3
• 极化性: 23.10252 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149-153 °C(lit.); 150-152°C; 153°C; 153-155°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 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: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C11H16BNO2

详细说明

Sigma Aldrich - 578770

包装
1, 5 g in glass bottle

Toronto Research Chemicals - P991375

4-Pyridineboronic Acid Pinacol ester is used in dermatological preparations containing antioxidants and boron compounds for preventing damages to skin caused by peroxides.

参考文献

• Lamb, D., et al.: Antimicrob. Agents Chemother., 44, 63 (2000)
• Lepesheva, G., et al.: J. Biol. Chem., 285, 1773 (2000)
• Chandrasekar, P., et al.: J. Antimicrob. Chemother., 66, 457 (2000)