2-azido-3,4-dimethyl-3H-imidazo[4,5-f]quinoline

• ChemBase ID: 92087
• Molecular Formular: C12H10N6
• Molecular Mass: 238.248
• Monoisotopic Mass: 238.09669435
• SMILES: Cn1c(N=[N+]=[N-])nc2c1c(C)cc1c2cccn1
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2cccn1
• InChI: InChI=1S/C12H10N6/c1-7-6-9-8(4-3-5-14-9)10-11(7)18(2)12(15-10)16-17-13/h3-6H,1-2H3
• InChIKey: GUYGDZSFLARRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-3,4-dimethyl-3H-imidazo[4,5-f]quinoline
• IUPAC Traditional name: 2-azido-3,4-dimethylimidazo[4,5-f]quinoline
• Synonyms: AZIDO-MEIQ; 2-Azido-3,4-dimethylimidazo[4,5f]quinoline

Database IDs

• MDL Number: MFCD00269913
• PubChem SID: 162078785
• PubChem CID: 147877

CALCULATED PROPERTIES

• Acid pKa: 4.2284775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1493297
• LogD (pH = 7.4): 3.144891
• Log P: 3.1697013
• Molar Refractivity: 68.5886 cm^3
• Polarizability: 27.048876 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Apollo Scientific Ltd - OR8450T

A novel analogue of the food mutagen & carcinogen MeIQ.