ethyl 3-methyl-1H-pyrazole-5-carboxylate

• ChemBase编号: 54222
• 分子式: C7H10N2O2
• 平均质量: 154.1665
• 单一同位素质量: 154.07422757
• SMILES: c1c(C)n[nH]c1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: BOTXQJAHRCGJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-methyl-1H-pyrazole-5-carboxylate; ethyl 5-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-2H-pyrazole-3-carboxylate; ethyl 5-methyl-1H-pyrazole-3-carboxylate
• 别名: 3-甲基吡唑-5-甲酸乙酯; 5-Methyl-2H-pyrazole-3-carboxylic acid ethyl ester; Ethyl 3-methylpyrazole-5-carboxylate; Ethyl 3-methylpyrazole-5-carboxylate; ethyl 3-methyl-1H-pyrazole-5-carboxylate

登记号

• CAS号: 4027-57-0
• EC号: 223-702-0
• MDL号: MFCD00052514
• PubChem SID: 24879738; 162058985
• PubChem CID: 77645

理论计算性质

• Acid pKa: 10.410811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0231199
• LogD (pH = 7.4): 1.0227133
• Log P: 1.0231264
• 摩尔折射率: 41.297 cm^3
• 极化性: 15.2188 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

• 熔点: 76 - 78°C; 80-82°C; 80-84 °C(lit.)
• 疏水性(logP): 1.416

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H10N2O2

详细说明

Sigma Aldrich - 558354

包装
1, 5 g in glass bottle