6-acetyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 258628
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: N1c2c(cc(C(=O)C)cc2)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(=O)C
• InChI: InChI=1S/C11H11NO2/c1-7(13)8-2-4-10-9(6-8)3-5-11(14)12-10/h2,4,6H,3,5H2,1H3,(H,12,14)
• InChIKey: FXPPYJRCOQZMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-acetyl-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-acetyl-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• CAS Number: 62245-12-9
• MDL Number: MFCD09034969
• PubChem SID: 164314538
• PubChem CID: 13369754

CALCULATED PROPERTIES

• Acid pKa: 13.401015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0742663
• LogD (pH = 7.4): 1.074266
• Log P: 1.0742663
• Molar Refractivity: 54.5887 cm^3
• Polarizability: 20.053738 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%