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

• ChemBase ID: 816138
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1cc2c(cc1C)C(=O)CCN2
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C10H11NO/c1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-3,6,11H,4-5H2,1H3
• InChIKey: BRCJKLXFHFWGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-methyl-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 6-METHYL-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 36054-00-9

CALCULATED PROPERTIES

• Acid pKa: 12.2380085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1054344
• LogD (pH = 7.4): 2.1054287
• Log P: 2.1054347
• Molar Refractivity: 49.8361 cm^3
• Polarizability: 18.078375 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%