N-(4-amino-1H-imidazol-5-yl)formamide hydrochloride

• ChemBase ID: 70136
• Molecular Formular: C4H7ClN4O
• Molecular Mass: 162.57758
• Monoisotopic Mass: 162.03083854
• SMILES: c1nc(c([nH]1)NC=O)N.Cl
• Canonical SMILES: Nc1nc[nH]c1NC=O.Cl
• InChI: InChI=1S/C4H6N4O.ClH/c5-3-4(8-2-9)7-1-6-3;/h1-2H,5H2,(H,6,7)(H,8,9);1H
• InChIKey: OMBFSWLSTWHYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-1H-imidazol-5-yl)formamide hydrochloride
• IUPAC Traditional name: N-(5-amino-3H-imidazol-4-yl)formamide hydrochloride
• Synonyms: 4-Amino-5-carboxamidoimidazole hydrochloride

Database IDs

• CAS Number: 72-40-2
• PubChem SID: 162035861
• PubChem CID: 55254917

CALCULATED PROPERTIES

• Acid pKa: 14.262812
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.681325
• LogD (pH = 7.4): -1.1211252
• Log P: -1.10139
• Molar Refractivity: 33.6525 cm^3
• Polarizability: 11.420239 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%