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

• ChemBase编号: 41993
• 分子式: C7H10N2O2
• 平均质量: 154.1665
• 单一同位素质量: 154.07422757
• SMILES: c1(c([nH]nc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn[nH]c1C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-8-9-5(6)2/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: HHYVTIKYZUMDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1H-pyrazole-4-carboxylate; ethyl 3-methyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 3-methyl-2H-pyrazole-4-carboxylate; ethyl 3-methyl-1H-pyrazole-4-carboxylate
• 别名: Ethyl 5-methyl-1H-pyrazole-4-carboxylate; 3-Methyl-1H-pyrazole-4-carboxylic acid ethyl ester; Ethyl 3-methyl-1H-pyrazole-4-carboxylate; Ethyl 3-methylpyrazole-4-carboxylate; NSC 19454; Ethyl 3-Methylpyrazole-4-carboxylate; ethyl 3-methyl-1H-pyrazole-4-carboxylate

登记号

• CAS号: 85290-78-4
• MDL号: MFCD00233457; MFCD08443874
• PubChem SID: 162046756
• PubChem CID: 227598

理论计算性质

• Acid pKa: 9.02824
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8371083
• LogD (pH = 7.4): 0.8274216
• Log P: 0.83727604
• 摩尔折射率: 41.669 cm^3
• 极化性: 15.21387 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: 32 - 34°C; 42 - 43 °C; 42-43°C; 49-52°C; 51-55 °C
• 疏水性(logP): 1.416

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

详细说明

Sigma Aldrich - 732583

包装
250 mg in glass bottle

Toronto Research Chemicals - E925115

Shows systemic antifungal activity accompanied by high levels of phytotoxicity.

参考文献

• Carter, G.A., et al.: Ann. Appl. Biol., 84, 333 (1976)