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

• ChemBase ID: 291593
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O=c1c(O)c(C)[nH]c2c1cccc2
• Canonical SMILES: Cc1[nH]c2ccccc2c(=O)c1O
• InChI: InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)
• InChIKey: FSCXZVPPDJYLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-methylquinoline-3,4-diol
• Synonyms: 3-Hydroxy-2-methylquinolin-4(1H)-one

Database IDs

• CAS Number: 34497-54-6
• MDL Number: MFCD15144272
• PubChem SID: 180677124
• PubChem CID: 440982

CALCULATED PROPERTIES

• Acid pKa: 9.7971325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8761652
• LogD (pH = 7.4): 1.8746423
• Log P: 1.9051783
• Molar Refractivity: 52.8052 cm^3
• Polarizability: 18.528912 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%