tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

• ChemBase编号: 77971
• 分子式: C16H27BN2O4
• 平均质量: 322.20758
• 单一同位素质量: 322.20638775
• SMILES: n1(C(=O)OC(C)(C)C)c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C)C
• Canonical SMILES: Cc1nn(c(c1B1OC(C(O1)(C)C)(C)C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3
• InChIKey: GNLNGVZPEKSDAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
• IUPAC传统名: tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
• 别名: 1-Boc-3,5-二甲基吡唑-4-硼酸频哪醇酯; tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate; 1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, N1-BOC protected; 1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester

登记号

• CAS号: 1073354-70-7
• MDL号: MFCD09027070
• PubChem SID: 162042810; 24885778
• PubChem CID: 16218387

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3974993
• LogD (pH = 7.4): 3.3975
• Log P: 3.3975
• 摩尔折射率: 83.8412 cm^3
• 极化性: 34.313805 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: 109-113 °C; 109-113°C

安全信息

• 保存注意事项: Irritant/Store under Argon
• 德国WGK号: 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C16H27BN2O4

详细说明

Sigma Aldrich - 683779

包装
1 g in glass bottle
250 mg in glass bottle