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

• ChemBase ID: 816303
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1Cc2c(C(=O)C1)cc(cn2)C
• Canonical SMILES: Cc1cnc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C10H11NO/c1-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3
• InChIKey: JPPNDGIYIIKFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60247-70-3

CALCULATED PROPERTIES

• Acid pKa: 15.951444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4428382
• LogD (pH = 7.4): 1.4506885
• Log P: 1.4507896
• Molar Refractivity: 46.7872 cm^3
• Polarizability: 17.880852 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%