2-hydroxy-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 287628
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(ccc2c1c(=O)cc(O)[nH]2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc([nH]2)O
• InChI: InChI=1S/C10H9NO2/c1-6-2-3-8-7(4-6)9(12)5-10(13)11-8/h2-5H,1H3,(H2,11,12,13)
• InChIKey: OXSZQTDCCMODLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-hydroxy-6-methyl-1H-quinolin-4-one
• Synonyms: 6-Methyl-2,4-dihydroxyquinoline

Database IDs

• CAS Number: 1677-44-7
• MDL Number: MFCD00227473
• PubChem SID: 180673159
• PubChem CID: 54676383

CALCULATED PROPERTIES

• Acid pKa: 7.601523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5958743
• LogD (pH = 7.4): 2.3876262
• Log P: 2.5993328
• Molar Refractivity: 61.3384 cm^3
• Polarizability: 18.452747 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%