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

• ChemBase ID: 41445
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1(c([nH]c2c(c1=O)cccc2)c1ccccc1)O
• Canonical SMILES: O=c1c(O)c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c17-14-11-8-4-5-9-12(11)16-13(15(14)18)10-6-2-1-3-7-10/h1-9,18H,(H,16,17)
• InChIKey: CVNJPJCBBHOAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-phenyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-hydroxy-2-phenyl-1H-quinolin-4-one
• Synonyms: 3-Hydroxy-2-phenyl-4(1H)-quinolinone

Database IDs

• CAS Number: 31588-18-8
• MDL Number: MFCD00451324
• PubChem SID: 162046208
• PubChem CID: 2763963

CALCULATED PROPERTIES

• Acid pKa: 9.556718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0007584
• LogD (pH = 7.4): 2.997924
• Log P: 3.0010102
• Molar Refractivity: 72.6692 cm^3
• Polarizability: 26.352068 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270 °C; 268-270°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%