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

• ChemBase编号: 54180
• 分子式: C6H8N2O3
• 平均质量: 156.13932
• 单一同位素质量: 156.05349213
• SMILES: C(=O)(c1nn(c(c1)O)C)OC
• Canonical SMILES: COC(=O)c1nn(c(c1)O)C
• InChI: InChI=1S/C6H8N2O3/c1-8-5(9)3-4(7-8)6(10)11-2/h3,9H,1-2H3
• InChIKey: IWOKRTHKTAEDLP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 51985-95-6
• MDL号: MFCD01851055
• PubChem SID: 162058943
• PubChem CID: 334058

理论计算性质

• Acid pKa: 6.6593046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3478797
• LogD (pH = 7.4): -0.37639126
• Log P: 0.37615886
• 摩尔折射率: 47.8489 cm^3
• 极化性: 14.068747 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%+; 95+%