methyl 1H-pyrazole-3-carboxylate

• ChemBase编号: 28332
• 分子式: C5H6N2O2
• 平均质量: 126.11334
• 单一同位素质量: 126.04292744
• SMILES: c1(n[nH]cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc[nH]n1
• InChI: InChI=1S/C5H6N2O2/c1-9-5(8)4-2-3-6-7-4/h2-3H,1H3,(H,6,7)
• InChIKey: ORUCTBNNYKZMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1H-pyrazole-3-carboxylate
• 别名: 1H-Pyrazole-3-carboxylic Acid Methyl Ester; Methyl 1H-Pyrazole-3-carboxylate; Methyl 3-Pyrazolecarboxylate; 4-Pyrazolecarboxylic Acid Methyl Ester; Methyl 1H-pyrazole-3-carboxylate

登记号

• CAS号: 15366-34-4
• MDL号: MFCD04967319; MFCD00649381
• PubChem SID: 160991639
• PubChem CID: 565662

理论计算性质

• Acid pKa: 10.31145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.46675003
• LogD (pH = 7.4): 0.46622884
• Log P: 0.4667571
• 摩尔折射率: 31.3987 cm^3
• 极化性: 11.646676 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: 141 - 143°C
• 疏水性(logP): 0.618

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 97%; 98%

详细说明

Toronto Research Chemicals - P842565

The methyl ester derivative of 4-Pyrazolecarboxylic Acid (P842550) used in the preparation of androgen receptor (AR) antagonists as well as pyrazole nucleosides.

参考文献

• Guo, C. et al.: J. Med. Chem., 54, 7693 (2011)
• Akhrem, A.A. et al.: Zhur. Obshchei Khim., 46, 1394 (2011)