3-methyl-3H-imidazo[4,5-f]isoquinolin-2-amine hydrobromide

• ChemBase ID: 160292
• Molecular Formular: C11H11BrN4
• Molecular Mass: 279.13584
• Monoisotopic Mass: 278.01670837
• SMILES: c1ncc2c(c1)c1c(cc2)n(c(n1)N)C.Br
• Canonical SMILES: Nc1nc2c(n1C)ccc1c2ccnc1.Br
• InChI: InChI=1S/C11H10N4.BrH/c1-15-9-3-2-7-6-13-5-4-8(7)10(9)14-11(15)12;/h2-6H,1H3,(H2,12,14);1H
• InChIKey: MICSCRZPQICXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-imidazo[4,5-f]isoquinolin-2-amine hydrobromide
• IUPAC Traditional name: 3-methylimidazo[4,5-f]isoquinolin-2-amine hydrobromide
• Synonyms: 3-Methyl-3H-imidazo[4,5-f]isoquinolin-2-amine Hydrobromide; 2-Amino-3-methyl-3H-imidazo[4,5-F]isoquinoline Hydrobromide

Database IDs

• CAS Number: 1246819-52-2
• PubChem SID: 162254427
• PubChem CID: 71313311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2800111
• LogD (pH = 7.4): 0.7198976
• Log P: 1.1103084
• Molar Refractivity: 58.3322 cm^3
• Polarizability: 24.230667 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - A616210

A closely related isomer to the heterocyclic food mutagen IQ. Useful for biological and structure-activity studies of IQ.

REFERENCES

• Jagerstad, M., et al.: Mutation Research, 144, 131 (1985)
• Vikse, R., et al.: Mutation Res., 319, 273 (1993).