1-benzoyl-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol

• ChemBase ID: 60716
• Molecular Formular: C19H19NO2
• Molecular Mass: 293.35966
• Monoisotopic Mass: 293.14157885
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(cc2)O)C(=O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)C(=CC(N2C(=O)c1ccccc1)(C)C)C
• InChI: InChI=1S/C19H19NO2/c1-13-12-19(2,3)20(17-10-9-15(21)11-16(13)17)18(22)14-7-5-4-6-8-14/h4-12,21H,1-3H3
• InChIKey: NUNWVAJLWKSEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol
• IUPAC Traditional name: 1-benzoyl-2,2,4-trimethylquinolin-6-ol
• Synonyms: 1-Benzoyl-2,2,4-trimethyl-1,2-dihydroquinolin-6-ol

Database IDs

• MDL Number: MFCD18204551
• PubChem SID: 162026457
• PubChem CID: 47001579

CALCULATED PROPERTIES

• Acid pKa: 9.280298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.983249
• LogD (pH = 7.4): 3.9776711
• Log P: 3.9833207
• Molar Refractivity: 88.9005 cm^3
• Polarizability: 33.703148 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false