3-methyl-3H-imidazo[4,5-f]quinolin-2-ol

• ChemBase ID: 173800
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1cnc2c(c1)c1c(cc2)n(c(n1)O)C
• Canonical SMILES: Oc1nc2c(n1C)ccc1c2cccn1
• InChI: InChI=1S/C11H9N3O/c1-14-9-5-4-8-7(3-2-6-12-8)10(9)13-11(14)15/h2-6H,1H3,(H,13,15)
• InChIKey: GSUQMXXXXPNYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H-imidazo[4,5-f]quinolin-2-ol
• IUPAC Traditional name: 3-methylimidazo[4,5-f]quinolin-2-ol
• Synonyms: 2-Hydroxy-IQ; 1,3-Dihydro-3-methyl-2H-imidazo[4,5-f]quinolin-2-one; 3-Methyl-2-hydroxy-3H-imidazo[4,5-f]quinoline

Database IDs

• CAS Number: 144486-08-8
• PubChem SID: 164229710
• PubChem CID: 10012996

CALCULATED PROPERTIES

• Acid pKa: 12.441869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0197737
• LogD (pH = 7.4): 2.0214932
• Log P: 2.0215194
• Molar Refractivity: 55.2407 cm^3
• Polarizability: 23.683775 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Ethanol; Methanol
• Apperance: Yellow-Green Solid