1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 31377
• 分子式: C10H17BN2O2
• 平均质量: 208.06518
• 单一同位素质量: 208.13830819
• SMILES: B1(c2n(ncc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1nccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5/h6-7H,1-5H3
• InChIKey: HLXOVAMYQUFLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-甲基-1H-吡唑-5-硼酸频哪酯; 1-甲基-5-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑; 1-甲基-1H-吡唑-5-硼酸频哪醇酯; 1-Methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole; 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Methyl-1H-pyrazole-5-boronic acid, pinacol ester; 2-(1-Methyl-1H-pyrazol-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole; 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester; 1-METHYL-1H-PYRAZOLE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 847818-74-0
• MDL号: MFCD05861380
• PubChem SID: 160994684
• PubChem CID: 4912908

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1169877
• LogD (pH = 7.4): 2.1169999
• Log P: 2.117
• 摩尔折射率: 63.8698 cm^3
• 极化性: 22.579247 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: 58-61°C; 67-71 °C; 67-71°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 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
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

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

详细说明

Sigma Aldrich - 698628

包装
1, 5 g in glass bottle
Application
Reagent used for the stereoselective preparation of N-[1-(cyanomethylaminocarbonyl)-2-arylethyl]arylamides used as Cathepsin inhibitors