5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 10859
• 分子式: C10H8N2O3
• 平均质量: 204.18212
• 单一同位素质量: 204.05349213
• SMILES: N1=C(CC(=O)N1c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
• InChIKey: IMZSHPUSPMOODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
• 别名: 1-苯基-5-吡唑啉酮-3-羧酸; 1-Phenyl-3-carboxy-5-pyrazolone; 3-Carboxy-1-phenyl-2-pyrazolin-5-one; 5-Oxo-1-phenyl-2-pyrazolin-3-carboxylic acid; 5-Oxo-1-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylic acid

登记号

• CAS号: 119-18-6
• EC号: 204-304-6
• MDL号: MFCD00037318
• PubChem SID: 160974166; 24879210
• PubChem CID: 67061

理论计算性质

• Acid pKa: 2.686684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2513239
• LogD (pH = 7.4): -2.0156336
• Log P: 1.4862947
• 摩尔折射率: 51.2874 cm^3
• 极化性: 19.460966 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 237 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C10H8N2O3

详细说明

Sigma Aldrich - 551260

包装
25 g in glass bottle
Application
Reactant involved in synthesis of:
• Pyrazolone derivatives for antiprion activity via heterocyclocondensation1
• Heterocyclic thiazolidinone and azetidinone compound for antibacterial studies2