1-ethyl-4-hydroxy-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 57403
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(ccc2c(c1)c(cc(=O)n2CC)O)C
• Canonical SMILES: CCn1c(=O)cc(c2c1ccc(c2)C)O
• InChI: InChI=1S/C12H13NO2/c1-3-13-10-5-4-8(2)6-9(10)11(14)7-12(13)15/h4-7,14H,3H2,1-2H3
• InChIKey: NBQFLJHARUBXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-hydroxy-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-ethyl-4-hydroxy-6-methylquinolin-2-one
• Synonyms: 1-Ethyl-4-hydroxy-6-methylquinolin-2(1H)-one

Database IDs

• CAS Number: 54675-21-7
• MDL Number: MFCD12198107
• PubChem SID: 162062166
• PubChem CID: 54696301

CALCULATED PROPERTIES

• Acid pKa: 7.5528946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5740682
• LogD (pH = 7.4): 1.3470659
• Log P: 1.5778909
• Molar Refractivity: 60.0772 cm^3
• Polarizability: 22.206163 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