1H-pyrazole

• ChemBase编号: 2475
• 分子式: C3H4N2
• 平均质量: 68.07726
• 单一同位素质量: 68.03744814
• SMILES: [nH]1cccn1
• Canonical SMILES: c1ccn[nH]1
• InChI: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
• InChIKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-pyrazole
• IUPAC传统名: pyrazole
• 别名: 1,2-二氮唑; 吡唑; 1H-吡唑; 1H-Pyrazole 99%; Pyrazole; 1H-pyrazole; 1,2-Diazole; Pyrazole; 1H-Pyrazole

登记号

• CAS号: 288-13-1
• EC号: 206-017-1
• MDL号: MFCD00005234
• Beilstein号: 103775
• 默克索引号: 147960
• PubChem SID: 160965925; 24898689; 46505905; 24888013
• PubChem CID: 1048
• CHEBI ID: 17241
• CHEMBL: 15967
• Chemspider ID: 1019
• DrugBank ID: DB02757
• KEGG ID: C00481
• 维基百科标题: Pyrazole

理论计算性质

JChem

• Acid pKa: 14.755493
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.27722752
• LogD (pH = 7.4): 0.27742726
• Log P: 0.27742982
• 摩尔折射率: 19.7454 cm^3
• 极化性: 7.1360936 Å^3
• 极化表面积: 28.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.03
• LOG S: 0.85
• 溶解度: 4.84e+02 g/l

分子性质

理化性质

• 溶解度: 19.4 mg/mL at 25 oC [BEILSTEIN]
• 熔点: 66-70 °C; 66-70°C; 67-70 °C(lit.); 67-70°C
• 沸点: 186-188 °C; 186-188 °C(lit.); 186-188°C; 186-188°C
• 疏水性(logP): 0.26 [HANSCH,C ET AL. (1995)]
• pKa: 14.0
• pKb: 2.5

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Irritant/Hygroscopic/Store under Argon; Hygroscopic
• RTECS编号: UQ4900000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22-36/37/38-52; 22-36/37/38-62; R:22
• 安全公开号: 26-36/37; 26-36/37-61; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335-H361; 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, Gloves

产品相关信息

• 纯度: ≥98.0% (GC); 98%
• 级别: purum
• Empirical Formula (Hill Notation): C3H4N2

详细说明

MP Biomedicals - 05217960

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02151981

Bifunctional catalyst useful in peptide synthesis.

DrugBank - DB02757

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - P56607

包装
25, 100 g in poly bottle
5 g in glass bottle
Application
作为配体用于制备有机金属化合物。1,2

参考文献

• Forms a complex with Pyridinium chlorochromate, A11752, which allows the selective oxidation of allylic alcohols in the presence of non-allylic alcohols: Lipids, 19, 550 (1984).
• Can be protected on nitrogen by hydroxymethylation with paraformaldehyde, permitting 3-lithiation with t-BuLi: Tetrahedron, 45, 4253 (1989).