2-oxo-1,2-dihydroquinolin-8-yl acetate

• ChemBase ID: 113380
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [nH]1c2c(OC(=O)C)cccc2ccc1=O
• Canonical SMILES: CC(=O)Oc1cccc2c1[nH]c(=O)cc2
• InChI: InChI=1S/C11H9NO3/c1-7(13)15-9-4-2-3-8-5-6-10(14)12-11(8)9/h2-6H,1H3,(H,12,14)
• InChIKey: UTMRKCQYCLEKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinolin-8-yl acetate
• IUPAC Traditional name: 2-oxo-1H-quinolin-8-yl acetate
• Synonyms: Acetic acid 2-oxo-1,2-dihydro-quinolin-8-yl ester

Database IDs

• CAS Number: 15450-72-3
• MDL Number: MFCD00169013
• PubChem SID: 162100171
• PubChem CID: 268240

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.8544033
• LogD (pH = 7.4): 1.8543967
• Log P: 1.8544033
• Molar Refractivity: 56.4116 cm^3
• Polarizability: 20.595648 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.197348
• H Acceptors: 2

PROPERTIES

Physical Property

• Partition Coefficient: 1.77

Product Information

• Purity: 95+%