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

• ChemBase ID: 813937
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1C(=O)c2c(CC1)cc(cn2)C
• Canonical SMILES: Cc1cc2CCCC(=O)c2nc1
• InChI: InChI=1S/C10H11NO/c1-7-5-8-3-2-4-9(12)10(8)11-6-7/h5-6H,2-4H2,1H3
• InChIKey: FCKYCRULBQMBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5,6,7,8-tetrahydroquinolin-8-one
• IUPAC Traditional name: 3-methyl-6,7-dihydro-5H-quinolin-8-one
• Synonyms: 3-methyl-6,7-dihydroquinolin-8(5H)-one

Database IDs

• CAS Number: 62230-65-3

CALCULATED PROPERTIES

• Acid pKa: 15.738684
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.961383
• LogD (pH = 7.4): 1.962707
• Log P: 1.962724
• Molar Refractivity: 46.839 cm^3
• Polarizability: 17.885117 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%