3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase编号: 73123
• 分子式: C10H10N2O
• 平均质量: 174.1992
• 单一同位素质量: 174.07931295
• SMILES: C1(=NN(C(=O)C1)c1ccccc1)C
• Canonical SMILES: O=C1CC(=NN1c1ccccc1)C
• InChI: InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC传统名: edaravone
• 别名: 3-甲基-1-苯基-2-吡唑啉-5-酮; 3-methyl-1-phenyl-1H-pyrazol-5(4H)-one; 3-Methyl-1-phenyl-2-pyrazoline-5-one; Radicut; MCI-186; Edaravone; 3-Methyl-1-phenyl-2-pyrazolin-5-one; 2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one; 1-Phenyl-3-methyl-1H-4,5-dihydropyrazol-5-one; Methylphenylpyrazolone; NCI-C 03952; NSC 12; NSC 26139; NSC 2629; Norantipyrine; Norphenazone; 3-Methyl-1-phenyl-2-pyrazoline-5-one; 1-PHENYL-3-METHYL-5-PYRAZOLONE; 3-METHYL-1-PHENYL-2-PYRAZOLIN-5-ONE

登记号

• CAS号: 19735-89-8; 89-25-8
• EC号: 201-891-0
• MDL号: MFCD00003138
• Beilstein号: 609575
• 默克索引号: 146713
• PubChem SID: 24897140; 162038043; 24885706
• PubChem CID: 4021
• CHEBI ID: 31530
• CHEMBL: 290916
• Chemspider ID: 3881
• KEGG ID: D01552
• 美国药典/FDA物质标识码: S798V6YJRP
• 维基百科标题: Edaravone

理论计算性质

• Acid pKa: 13.44572
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5267006
• LogD (pH = 7.4): 1.5267003
• Log P: 1.5267006
• 摩尔折射率: 49.4925 cm^3
• 极化性: 18.878265 Å^3
• 极化表面积: 32.67 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

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 123-127°C; 126-128 °C; 126-128 °C(lit.); 127-131°C
• 沸点: 191°C/17mm; 287 °C/265 mmHg(lit.)
• 密度: 1.120
• 蒸汽压: <0.01 mm Hg at 20 °C

安全信息

• 保存条件: -20°C; -20°C Freezer; Room Temperature (15-30°C)
• RTECS编号: UQ9625000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H303
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 给药途径: Oral
• 法定药品分级: Rx-only

产品相关信息

• 纯度: ≥98.0% (NT); 95+%; 97%; 98%; 98+%; 99%
• 级别: JIS special grade; purum
• 成盐信息: Free Base
• Empirical Formula (Hill Notation): C10H10N2O

详细说明

MP Biomedicals - 02151841

Crystalline

Selleck Chemicals - S1326

Research Area: Cardiovascular Disease
Biological Activity:
Edaravone(MCI-186), a strong novel free radical scavenger, is used for treatment of patients with acute brain infarction. Edaravone has preventive effects on myocardial injury following ischemia and reperfusion in patients with acute myocardial infarction. Antioxidant actions of edaravone include enhancement of prostacyclin production, inhibition of lipoxygenase metabolism of arachidonic acid by trapping hydroxyl radicals, inhibition of alloxan-induced lipid peroxidation, and quenching of active oxygen, leading to protection of various cells, such as endothelial cells, against damage by reactive oxygen species (ROS). [1]

Sigma Aldrich - M70800

Application
ESI/MALDI-MS 法检测还原糖类的试剂。1
包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 24-2109

Suitability
environmental analysis

Toronto Research Chemicals - E335000

Edaravone inhibits the disease activity in rheumatoid arthritis.

参考文献

• Watanabe T et al. Yakugaku Zasshi. 2004 Mar;124(3):99-111
• Cimen, M., et al.: Clin. Rheumatology, 19, 275 (2000)
• Mazzetti, I., et al.: Clin. Sci., 101, 593 (2000)
• Criswell, L., et al.: Am. J. Med., 112, 465 (2000)
• Undergoes lithiation with n-BuLi at the methylene group; see, e.g.: Synth. Commun., 20, 477 (1990).