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

• ChemBase编号: 142667
• 分子式: C14H19BN2O2S
• 平均质量: 290.18886
• 单一同位素质量: 290.12602926
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)Cc1cccs1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)Cc1cccs1
• InChI: InChI=1S/C14H19BN2O2S/c1-13(2)14(3,4)19-15(18-13)11-8-16-17(9-11)10-12-6-5-7-20-12/h5-9H,10H2,1-4H3
• InChIKey: ANSBFDYOIUZSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(thiophen-2-ylmethyl)-1H-pyrazole
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(thiophen-2-ylmethyl)pyrazole
• 别名: 1-(噻吩-2-基甲基)-1H-吡唑-4-硼酸频哪醇酯; 4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1-(2-噻吩基甲基)-1H-吡唑; 1-(Thiophen-2-ylmethyl)-1H-pyrazole-4-boronic acid pinacol ester; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-thienylmethyl)-1H-pyrazole; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-thienylmethyl)-1H-pyrazole

登记号

• CAS号: 864754-19-8
• MDL号: MFCD08706027
• PubChem SID: 162236893
• PubChem CID: 17749925

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7734716
• LogD (pH = 7.4): 3.7734997
• Log P: 3.7735
• 摩尔折射率: 86.119 cm^3
• 极化性: 30.826046 Å^3
• 极化表面积: 36.28 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: 56-58 °C

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C14H19BN2O2S

详细说明

Sigma Aldrich - 704776

包装
250 mg in glass bottle