4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)-1H-pyrazole

• ChemBase编号: 143398
• 分子式: C13H21BN2O3
• 平均质量: 264.12844
• 单一同位素质量: 264.16452294
• SMILES: B1(OCC(CO1)(C)C)c1cnn(c1)C1CCCCO1
• Canonical SMILES: CC1(C)COB(OC1)c1cnn(c1)C1CCCCO1
• InChI: InChI=1S/C13H21BN2O3/c1-13(2)9-18-14(19-10-13)11-7-15-16(8-11)12-5-3-4-6-17-12/h7-8,12H,3-6,9-10H2,1-2H3
• InChIKey: YVZAPDBXQZXBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)-1H-pyrazole
• IUPAC传统名: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(oxan-2-yl)pyrazole
• 别名: 1-(四氢-2H-吡喃-2-基)-4-(5,5-二甲基-[1,3,2]二氧杂戊硼烷-2-基)-吡唑; 1-(2-四氢吡喃基)-1H-吡唑-4-硼酸新戊二醇酯; 1-(THP)-4-(Neopentylglycolato)-pyrazole; 1-(Tetrahydro-2H-pyran-2-yl)-4-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-pyrazole; 1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid neopentylglycol ester; 4-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-1-(tetrahydropyran-2-yl)-1H-pyrazole; 1-(2-Tetrahydropyranyl)-1H-pyrazole-4-boronic acid neopentyl glycol ester

登记号

• CAS号: 1072944-26-3
• MDL号: MFCD09037503
• PubChem SID: 162237618
• PubChem CID: 44755202

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0467834
• LogD (pH = 7.4): 3.0468
• Log P: 3.0468
• 摩尔折射率: 78.1607 cm^3
• 极化性: 28.154379 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84-90°C; 88-93 °C

安全信息

• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C13H21BN2O3

详细说明

Sigma Aldrich - 724270

包装
1 g in glass bottle
250 mg in glass bottle