4-hydroxy-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 293299
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: O=c1[nH]c2c(cccc2C)c(O)c1
• Canonical SMILES: O=c1cc(O)c2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C10H9NO2/c1-6-3-2-4-7-8(12)5-9(13)11-10(6)7/h2-5H,1H3,(H2,11,12,13)
• InChIKey: IAZOMMRNDCZSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-hydroxy-8-methyl-1H-quinolin-2-one
• Synonyms: 4-Hydroxy-8-methylquinolin-2(1H)-one; 4-hydroxy-8-methyl-2(1H)-quinolinone

Database IDs

• CAS Number: 1677-42-5
• MDL Number: MFCD20503007
• PubChem SID: 180678830
• PubChem CID: 54676842

CALCULATED PROPERTIES

• Acid pKa: 7.4886904
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3525885
• LogD (pH = 7.4): 1.098596
• Log P: 1.3570168
• Molar Refractivity: 52.2127 cm^3
• Polarizability: 18.527592 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%