3-acetyl-4-hydroxy-2,3-dihydroquinolin-2-one

• ChemBase ID: 289121
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: CC(=O)C1C(=O)N=c2ccccc2=C1O
• Canonical SMILES: CC(=O)C1C(=O)N=c2c(=C1O)cccc2
• InChI: InChI=1S/C11H9NO3/c1-6(13)9-10(14)7-4-2-3-5-8(7)12-11(9)15/h2-5,9,14H,1H3
• InChIKey: NQIQQZPXKNLZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxy-2,3-dihydroquinolin-2-one
• IUPAC Traditional name: 3-acetyl-4-hydroxy-3H-quinolin-2-one
• Synonyms: 3-Acetyl-4-hydroxyquinolin-2(1H)-one

Database IDs

• CAS Number: 26138-64-7
• MDL Number: MFCD00574378
• PubChem SID: 180674652
• PubChem CID: 19736623

CALCULATED PROPERTIES

• Acid pKa: 3.3758633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5618662
• LogD (pH = 7.4): -1.8496135
• Log P: 0.25233534
• Molar Refractivity: 57.2895 cm^3
• Polarizability: 20.328457 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%