3-amino-1H-pyrazole-4-carboxamide; methane

• ChemBase编号: 159910
• 分子式: C5H10N4O
• 平均质量: 142.1591
• 单一同位素质量: 142.08546096
• SMILES: c1(c(c[nH]n1)C(=O)N)N.C
• Canonical SMILES: NC(=O)c1c[nH]nc1N.C
• InChI: InChI=1S/C4H6N4O.CH4/c5-3-2(4(6)9)1-7-8-3;/h1H,(H2,6,9)(H3,5,7,8);1H4
• InChIKey: KAMHIOCAWCFCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1H-pyrazole-4-carboxamide; methane
• IUPAC传统名: 3-amino-1H-pyrazole-4-carboxamide; methane
• 别名: 3-Amino-1H-pyrazole-4-carboxamide Hemisulfate; 3-Amino-Pyrazole-4-carboxamide Hemisulfate; 3-Amino-4-carbamoylpyrazole Hemisulfate

登记号

• CAS号: 27511-79-1
• PubChem SID: 162254045
• PubChem CID: 71313176

理论计算性质

• Acid pKa: 12.423975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.45773962
• LogD (pH = 7.4): -0.4564127
• Log P: -0.4563983
• 摩尔折射率: 33.8377 cm^3
• 极化性: 11.219623 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 225-227°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A603076

Allopurinol (A547300) impurity. A pyrazole derivative that has been shown to induce neoplasm immunogenicity.

参考文献

• Nicolin, A. et al.: Cancer, Chemother. Rep., 57, 3 (1973)
• Bonmassar, E. et al.: Cancer Res., 35, 1957 (1973)