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

• ChemBase ID: 67470
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1H-imidazole-4-carboxamide; 4-hydroxy-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-hydroxy-1H-imidazole-4-carboxamide; 5-hydroxy-3H-imidazole-4-carboxamide
• Synonyms: 5-Hydroxy-1H-imidazole-4-carboxamide; 5-Hydroxy-3H-imidazole-4-carboxylic Acid Amide; 4-Carbamoylimidazolium-5-olate; 5-Hydroxy-3H-imidazole-4-carboxamide

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 6.4188824
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.52335083
• LogD (pH = 7.4): -1.4300773
• Log P: -0.4730079
• Molar Refractivity: 28.9534 cm^3
• Polarizability: 10.761406 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Grey Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%