4-amino-N,1-dimethyl-1H-imidazole-5-carboxamide

• ChemBase ID: 160039
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(c(ncn1C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)ncn1C
• InChI: InChI=1S/C6H10N4O/c1-8-6(11)4-5(7)9-3-10(4)2/h3H,7H2,1-2H3,(H,8,11)
• InChIKey: ZKLBVKAZENBDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,1-dimethyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N,3-dimethylimidazole-4-carboxamide
• Synonyms: 5-Amino-3-methyl-3H-imidazole-4-carboxylic Acid Methylamide; 4-Amino-N,1-dimethyl-1H-imidazole-5-carboxamide; 4-Amino-N,1-dimethyl-5-imidazolecarboxamide

Database IDs

• CAS Number: 858221-03-1
• PubChem SID: 162254174
• PubChem CID: 350686

CALCULATED PROPERTIES

• Acid pKa: 15.742332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6429053
• LogD (pH = 7.4): -0.51368344
• Log P: -0.5116991
• Molar Refractivity: 42.776 cm^3
• Polarizability: 14.794997 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol,
• Apperance: Yellow Solid
• Melting Point: 149-150°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A605178

An intermediate for the synthesis of Paraxanthine.