ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 54248
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: c1(C(=O)OCC)cnn(c1C)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-14-15(10(12)2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: XYIOIOHRWLZCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-methyl-1-phenylpyrazole-4-carboxylate
• 别名: 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester; ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate; 5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic Acid Ethyl Ester; Ethyl 5-Methyl-1-phenylpyrazole-4-carboxylate; NSC 85879

登记号

• CAS号: 89193-16-8
• MDL号: MFCD00020741
• PubChem SID: 162059011
• PubChem CID: 96680

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6188974
• LogD (pH = 7.4): 2.6189103
• Log P: 2.6189106
• 摩尔折射率: 66.3433 cm^3
• 极化性: 25.43511 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Light Yellow Solid
• 熔点: 47-49°C
• 分配系数: 2.075

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%