tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

• ChemBase编号: 67756
• 分子式: C14H23BN2O4
• 平均质量: 294.15442
• 单一同位素质量: 294.17508763
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15/h8-9H,1-7H3
• InChIKey: IPISOFJLWYBCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
• IUPAC传统名: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• 别名: 1-叔丁氧羰基-吡唑-4-硼酸频哪醇酯; 4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)-1-Boc-吡唑; 4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)-1-吡唑羧酸叔丁酯; 1-Boc-吡唑-4-硼酸频哪醇酯; 1-Boc-4-Pyrazoleboronic acid pinacol ester; 1-tert-Butoxycarbonyl-1H-pyrazole-4-boronic acid, pinacol ester; 1,1-dimethylethyl ester 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-Pyrazole-1-carboxylic acid; 1-tert-Butoxycarbonyl-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)pyrazole; 1-Boc-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid tert-butyl ester; [1-(tert-Butoxycarbonyl)-1H-pyrazol-4-yl]boronic acid pinacol ester; 1-Boc-4-pyrazoleboronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-Boc-pyrazole; tert-Butyl 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyrazolecarboxylate; 1-Boc-pyrazole-4-boronic acid pinacol ester; 1-(tert-Butoxycarbonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1H-Pyrazole-4-boronic acid, pinacol ester, N1-BOC protected; 1-BOC-PYRAZOLE-4-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 552846-17-0
• MDL号: MFCD05663873
• PubChem SID: 24882509; 162033491
• PubChem CID: 16217654

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2124
• LogD (pH = 7.4): 3.2124
• Log P: 3.2124
• 摩尔折射率: 74.1 cm^3
• 极化性: 30.796682 Å^3
• 极化表面积: 62.58 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: 82-86 °C(lit.)

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C14H23BN2O4

详细说明

Sigma Aldrich - 632732

包装
1, 5 g in glass bottle
Application
Reagent used for
• Suzuki Coupling1
• Copper-catalyzed azidation2 Reagent used in Preparation of
• Selective quinazolinyl-phenol inhibitors of CHK1 as potential antitumors and radioprotectants3
• Stereoselective synthesis of selective Cathepsin inhibitors1