5-hydroxy-1H-imidazole-4-carboxamide

• ChemBase编号: 67470
• 分子式: C4H5N3O2
• 平均质量: 127.1014
• 单一同位素质量: 127.03817642
• SMILES: c1nc(c([nH]1)O)C(=O)N
• Canonical SMILES: NC(=O)c1nc[nH]c1O
• InChI: InChI=1S/C4H5N3O2/c5-3(8)2-4(9)7-1-6-2/h1,9H,(H2,5,8)(H,6,7)
• InChIKey: UEWSIIBPZOBMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1H-imidazole-4-carboxamide; 4-hydroxy-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-hydroxy-1H-imidazole-4-carboxamide; 5-hydroxy-3H-imidazole-4-carboxamide
• 别名: 5-Hydroxy-1H-imidazole-4-carboxamide; 5-Hydroxy-3H-imidazole-4-carboxylic Acid Amide; 4-Carbamoylimidazolium-5-olate; 5-Hydroxy-3H-imidazole-4-carboxamide

登记号

• CAS号: 56973-26-3
• MDL号: MFCD09753122
• PubChem SID: 162033205
• PubChem CID: 124343

理论计算性质

• Acid pKa: 6.4188824
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.52335083
• LogD (pH = 7.4): -1.4300773
• Log P: -0.4730079
• 摩尔折射率: 28.9534 cm^3
• 极化性: 10.761406 Å^3
• 极化表面积: 92.0 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
• 外观: Grey Solid
• 熔点: >200°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%