5-methyl-4,5-dihydro-1H-imidazol-2-amine hydrobromide

• ChemBase ID: 249023
• Molecular Formular: C4H10BrN3
• Molecular Mass: 180.0463
• Monoisotopic Mass: 179.00580934
• SMILES: C1(=NCC(N1)C)N.Br
• Canonical SMILES: CC1CN=C(N1)N.Br
• InChI: InChI=1S/C4H9N3.BrH/c1-3-2-6-4(5)7-3;/h3H,2H2,1H3,(H3,5,6,7);1H
• InChIKey: PHIXMNQKPSILHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4,5-dihydro-1H-imidazol-2-amine hydrobromide
• IUPAC Traditional name: 4-methyl-4,5-dihydro-3H-imidazol-2-amine hydrobromide
• Synonyms: 5-methyl-4,5-dihydro-1H-imidazol-2-amine hydrobromide

Database IDs

• PubChem SID: 164304933
• PubChem CID: 71758637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9058876
• LogD (pH = 7.4): -2.9000714
• Log P: -0.49050346
• Molar Refractivity: 27.565 cm^3
• Polarizability: 10.38061 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.84

Product Information

• Purity: 95%