N-{3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-yl}hydroxylamine

• ChemBase ID: 170095
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: c12c(cc3c(c1nc(n2C)NO)cccn3)C
• Canonical SMILES: ONc1nc2c(n1C)c(C)cc1c2cccn1
• InChI: InChI=1S/C12H12N4O/c1-7-6-9-8(4-3-5-13-9)10-11(7)16(2)12(14-10)15-17/h3-6,17H,1-2H3,(H,14,15)
• InChIKey: QTWLJTCDXKNEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3,4-dimethyl-3H-imidazo[4,5-f]quinolin-2-yl}hydroxylamine
• IUPAC Traditional name: N-{3,4-dimethylimidazo[4,5-f]quinolin-2-yl}hydroxylamine
• Synonyms: N-OH-MeIQ; 2-Hydroxyamino-3,4-dimethyl-3H-imidazo[4,5-f]quinolineDISCONTINUED

Database IDs

• PubChem SID: 164226005
• PubChem CID: 4153397

CALCULATED PROPERTIES

• Acid pKa: 14.481738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0150762
• LogD (pH = 7.4): 2.3402781
• Log P: 2.346776
• Molar Refractivity: 65.2882 cm^3
• Polarizability: 26.563635 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid

Safety Information

• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - H775000

A mutagenic derivative of the heterocyclic amine, MeIQ.

REFERENCES

• Carcinogenesis, 9(1)
• 105 (1)
• Mutagenesis, 6(1)
• 93 (1990)