2,4-dimethyl-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 813933
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1Cc2c(C(=O)C1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)CCCC2=O
• InChI: InChI=1S/C11H13NO/c1-7-6-8(2)12-9-4-3-5-10(13)11(7)9/h6H,3-5H2,1-2H3
• InChIKey: DASHRGLAWNGDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2,4-dimethyl-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2,4-dimethyl-7,8-dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 34192-19-3

CALCULATED PROPERTIES

• Acid pKa: 16.221111
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4601016
• LogD (pH = 7.4): 1.5803821
• Log P: 1.5821598
• Molar Refractivity: 51.3787 cm^3
• Polarizability: 19.645214 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%