N-methyl-5-(methylamino)-1H-imidazole-4-carboxamide hydrochloride

• ChemBase ID: 178497
• Molecular Formular: C6H11ClN4O
• Molecular Mass: 190.63074
• Monoisotopic Mass: 190.06213867
• SMILES: [nH]1c(c(nc1)C(=O)NC)NC.Cl
• Canonical SMILES: CNC(=O)c1nc[nH]c1NC.Cl
• InChI: InChI=1S/C6H10N4O.ClH/c1-7-5-4(6(11)8-2)9-3-10-5;/h3,7H,1-2H3,(H,8,11)(H,9,10);1H
• InChIKey: OAHAZBQSUILUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-(methylamino)-1H-imidazole-4-carboxamide hydrochloride
• IUPAC Traditional name: N-methyl-5-(methylamino)-1H-imidazole-4-carboxamide hydrochloride
• Synonyms: N-Methyl-5-(methylamino)-1H-imidazole-4-carboxamide Hydrochloride; N-Methyl-5(or 4)-methylamino-imidazole-4(or 5)-carboxamide Hydrochloride; Theophyllidine Hydrochloride

Database IDs

• CAS Number: 116131-08-9
• PubChem SID: 164234407
• PubChem CID: 71752502

CALCULATED PROPERTIES

• Acid pKa: 10.329721
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.62893736
• LogD (pH = 7.4): -0.4759027
• Log P: -0.4729884
• Molar Refractivity: 42.063 cm^3
• Polarizability: 14.8718195 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T343825

Dyphylline (D826500) impurity.

REFERENCES

• Auterhoff, H., et al.: Arzneim.-Forsch., 9, 621 (1959)