4,5-dihydro-1H-imidazol-2-amine hydrochloride

• ChemBase ID: 168217
• Molecular Formular: C3H8ClN3
• Molecular Mass: 121.56872
• Monoisotopic Mass: 121.04067495
• SMILES: C1N=C(NC1)N.Cl
• Canonical SMILES: NC1=NCCN1.Cl
• InChI: InChI=1S/C3H7N3.ClH/c4-3-5-1-2-6-3;/h1-2H2,(H3,4,5,6);1H
• InChIKey: RZISTNHSOMNHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-imidazol-2-amine hydrochloride
• IUPAC Traditional name: 4,5-dihydro-1H-imidazol-2-amine hydrochloride
• Synonyms: 4,5-Dihydro-1H-imidazol-2-amine Hydrochloride; 2-Amino-2-imidazoline Hydrochloride; 2-Amino-2-imidazoline Monohydrochloride; Ethylene Guanidine Hydrochloride

Database IDs

• CAS Number: 26893-38-9
• PubChem SID: 162262349
• PubChem CID: 12797539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3224692
• LogD (pH = 7.4): -3.317156
• Log P: -0.9070785
• Molar Refractivity: 23.1462 cm^3
• Polarizability: 8.550179 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E678700

Used for the preparation of Zwitterionic guanidinium compounds as selective antimicrobial agents.

REFERENCES

• Stephens, C., et al.: J. Med. Chem., 44, 1741 (2001)
• Puckowska, A., et al.: Eur. J. Med. Chem., 39, 99 (2001)