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

• ChemBase编号: 40358
• 分子式: C6H8N2O2
• 平均质量: 140.13992
• 单一同位素质量: 140.05857751
• SMILES: c1(n[nH]c(c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C6H8N2O2/c1-4-3-5(8-7-4)6(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: GFEZEVUIYRGWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-1H-pyrazole-3-carboxylate; methyl 3-methyl-1H-pyrazole-5-carboxylate
• IUPAC传统名: methyl 5-methyl-1H-pyrazole-3-carboxylate; methyl 5-methyl-2H-pyrazole-3-carboxylate
• 别名: Methyl 5-methyl-1H-pyrazole-3-carboxylate; methyl 3-methyl-1H-pyrazole-5-carboxylate; 5-Methyl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-methyl-1H-pyrazole-3-carboxylate; Methyl 5-methylpyrazole-3-carboxylate

登记号

• CAS号: 25016-17-5
• MDL号: MFCD01846185; MFCD03778987
• PubChem SID: 162045121
• PubChem CID: 2753079

理论计算性质

• Acid pKa: 10.4158745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.66631204
• LogD (pH = 7.4): 0.6659101
• Log P: 0.6663184
• 摩尔折射率: 36.5484 cm^3
• 极化性: 13.393652 Å^3
• 极化表面积: 54.98 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: 76-81 °C; 82 - 84 °C; 82-84°C
• 分配系数: 0.7
• 疏水性(logP): 0.887

安全信息

• 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%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H8N2O2

详细说明

Sigma Aldrich - 732567

包装
250 mg in glass bottle