1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 32563
• 分子式: C13H23BN2O3
• 平均质量: 266.14432
• 单一同位素质量: 266.18017301
• SMILES: n1cc(cn1C(C)OCC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
• InChIKey: IZKVGEWCELXYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

登记号

• CAS号: 1029716-44-6
• MDL号: MFCD11857753
• PubChem SID: 160995870
• PubChem CID: 46736798

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7326834
• LogD (pH = 7.4): 2.7326999
• Log P: 2.7327
• 摩尔折射率: 80.0604 cm^3
• 极化性: 28.87726 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C13H23BN2O3

详细说明

Sigma Aldrich - ADE001296

Other Notes
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