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

• ChemBase ID: 77867
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1ccc2c(c1)c1c(cc2)n(c(n1)N)C
• Canonical SMILES: Nc1nc2c(n1C)ccc1c2cncc1
• InChI: InChI=1S/C11H10N4/c1-15-9-3-2-7-4-5-13-6-8(7)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
• InChIKey: XZSISKRWSRRUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-imidazo[4,5-h]isoquinolin-2-amine
• IUPAC Traditional name: 3-methylimidazo[4,5-h]isoquinolin-2-amine
• Synonyms: 2-Amino-3-methyl-3H-imidazo[4,5-h]isoquinoline

Database IDs

• CAS Number: 147293-14-9
• MDL Number: MFCD00468058
• PubChem SID: 162042710
• PubChem CID: 154632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23383978
• LogD (pH = 7.4): 0.81090707
• Log P: 1.1103084
• Molar Refractivity: 58.3322 cm^3
• Polarizability: 24.231081 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR1625T

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

Toronto Research Chemicals - A616250

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 Research, 319, 273 (1993)