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

• ChemBase ID: 121034
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c12c(nc(cc2)C)CCCC1=O
• Canonical SMILES: Cc1ccc2c(n1)CCCC2=O
• InChI: InChI=1S/C10H11NO/c1-7-5-6-8-9(11-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3
• InChIKey: CVYYGWAIMRUFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27463-92-9
• PubChem SID: 162215387
• PubChem CID: 10329578

CALCULATED PROPERTIES

• Acid pKa: 16.110697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0541759
• LogD (pH = 7.4): 1.0685519
• Log P: 1.0687383
• Molar Refractivity: 46.3375 cm^3
• Polarizability: 17.880812 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%