CAS 269410-08-4|4-Pyrazoleboronic acid pinacol ester|4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|1H-Pyrazole-4-boronic acid, pinacol ester...

基本信息

化学结构

分子式

C₉H₁₅BN₂O₂

分子量

194.0386

精确质量

194.12265813

电荷

InChI

InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3,(H,11,12)

InChIKey

TVOJIBGZFYMWDT-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1c[nH]nc1

Isomeric Smiles

[nH]1ncc(c1)B1OC(C(O1)(C)C)(C)C

计算属性

JChem

Acid pKa

9.617226

质子受体

质子供体

LogD (pH = 5.5)

2.2277198

LogD (pH = 7.4)

2.2251956

Log P

2.2278

摩尔折射率

49.4005

极化性

20.819656

极化表面积

47.14

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

4-Pyrazoleboronic acid pinacol ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1H-Pyrazole-4-boronic acid, pinacol ester4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLEPyrazol-4-ylboronic acid pinacol ester4,4,5,5-Tetramethyl-2-(1H-pyrazol-2-yl)-1,3,2-dioxaborolane4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole4,4,5,5-Tetramethyl-2-(1H-pyrazol-4-yl)-1,3,2-dioxaborolane4-Pyrazoleboronic acid pinacol ester4,4,5,5-四甲基-2-(1H-吡唑-4-基)-1,3,2-二氧杂戊硼烷4,4,5,5-Tetramethyl-2-(pyrazol-4-yl)-1,3,2-dioxaborolane4-吡唑硼酸频哪醇酯2-(1H-Pyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane1H-Pyrazole-4-boronic Acid Pinacol Ester(1H-Pyrazol-4-yl)boronic acid pinacol ester1H-Pyrazole-4-boronic acid pinacol ester1H-吡唑-4-硼酸频哪醇酯

IUPAC传统名

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

IUPAC标准名

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

名称和标识

数据登录号

MDL号

CAS号

PubChem CID

PubChem SID

数据登录号

化合物性质

理化性质

142-146°C

142-146 °C(lit.)

145-149°C

化合物性质

分子相关蛋白质

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分子图谱

暂无数据

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描述信息

Sigma Aldrich

525057

包装
1, 5, 25 g in glass bottle
Legal Information
Boron Molecular 制造
Application
Reagent used for
• Suzuki-Miyaura cross-couplings1
• Ruthenium-catalyzed asymmetric hydrogenation2 Reagent used in preparation of inhibitors of many highly significant therapeutic enzymes and kinases containing the privileged scaffold pyrazole, including
• VEGF3
• Aurora3,4
• Rho (ROCK)2
• Janus Kinase 2 (JAK)5
• c-MET6
• ALK6
• S-nitrosoglutathione reductase7
• CDC78
• Acetyl-CoA carboxylase9
• Prosurvival Bcl-2 protein10
• Viral RNA-Dependent RNA polymerase11
• Long Chain Fatty Acid Elongase 612
• PI313
• AKT14
• Chk115
• Protein Kinase B16

TRC

P842200

4-Pyrazoleboronic Acid Pinacol Ester is used in the preparation of Rho kinase (ROCK) inhibitors as wella s other biologically active compounds.

描述信息

参考文献

PubChem文献

数据源提供

• Chowdhury, S. et al.: Bioorg. Med. Chem. Lett., 21, 7107 (2011)

参考文献

生物活性

PubChem BioAssay

生物活性