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

• ChemBase编号: 32573
• 分子式: C10H17BN2O2
• 平均质量: 208.06518
• 单一同位素质量: 208.13830819
• SMILES: c1(cnn(c1)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3
• InChIKey: UCNGGGYMLHAMJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-甲基-1H-吡唑-4-硼酸频哪酯; 1-甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑; 1-甲基-4-吡唑硼酸频哪醇酯; 1-甲基吡唑-4-硼酸频哪醇酯; 1-Methyl-4-pyrazole boronic acid pinacol ester; 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Methyl-1H-pyrazole-4-boronic acid, pinacol ester; 1-Methyl-1H-pyrazole-4-boronic acid pinacol ester; 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 2-(1-Methylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole; 1-Methyl-4-pyrazoleboronic acid pinacol ester; 1-Methylpyrazole-4-boronic acid pinacol ester

登记号

• CAS号: 761446-44-0
• MDL号: MFCD03789259
• PubChem SID: 24881568; 160995880
• PubChem CID: 2773987

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1742656
• LogD (pH = 7.4): 2.1742995
• Log P: 2.1743
• 摩尔折射率: 64.6165 cm^3
• 极化性: 22.578596 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59-64 °C(lit.); 59-64°C; 62.9-64.4°C; 64-68°C
• 疏水性(logP): 1.785

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H17BN2O2

详细说明

Sigma Aldrich - 595314

包装
1, 5, 25 g in glass bottle
Application
Reagent used for
• Suzuki-Miyaura cross-coupling reactions1,2,3
• Transesterification reactions4Reagent used for preparation of
• Aminothiazoles as γ-secretase modulators5
• Amino-pyrido-indol-carboxamides, as potential JAK2 inhibitors for myeloproliferative disorders therapy6
• Pyridine derivatives as TGF-β1 and activin A signalling inhibitors7
• MK-2461 analogs as inhibitors of c-Met kinase for the treatment of cancer8