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

• ChemBase ID: 242863
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(c2c(cc(C(=O)C)cc2)CCC1=O)C
• Canonical SMILES: O=C1CCc2c(N1C)ccc(c2)C(=O)C
• InChI: InChI=1S/C12H13NO2/c1-8(14)9-3-5-11-10(7-9)4-6-12(15)13(11)2/h3,5,7H,4,6H2,1-2H3
• InChIKey: BCUZEZZKMXBBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-acetyl-1-methyl-3,4-dihydroquinolin-2-one
• Synonyms: 6-acetyl-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD18266829
• PubChem SID: 164298773
• PubChem CID: 14476552

CALCULATED PROPERTIES

• Acid pKa: 16.090477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93833244
• LogD (pH = 7.4): 0.93833244
• Log P: 0.93833244
• Molar Refractivity: 57.7046 cm^3
• Polarizability: 21.892157 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%