2-methyl-5,6,7,8-tetrahydroquinolin-6-one

• ChemBase ID: 802451
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1Cc2c(CC1=O)ccc(n2)C
• Canonical SMILES: O=C1CCc2c(C1)ccc(n2)C
• InChI: InChI=1S/C10H11NO/c1-7-2-3-8-6-9(12)4-5-10(8)11-7/h2-3H,4-6H2,1H3
• InChIKey: PVUMMKVCVVBZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5,6,7,8-tetrahydroquinolin-6-one
• IUPAC Traditional name: 2-methyl-7,8-dihydro-5H-quinolin-6-one
• Synonyms: 2-METHYL-5,6,7,8-TETRAHYDROQUINOLIN-6-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.314952
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9079701
• LogD (pH = 7.4): 1.0320531
• Log P: 1.033896
• Molar Refractivity: 46.1924 cm^3
• Polarizability: 17.897026 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%