2-heptyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 293096
• Molecular Formular: C16H21NO
• Molecular Mass: 243.34404
• Monoisotopic Mass: 243.1623143
• SMILES: O=c1cc(CCCCCCC)[nH]c2c1cccc2
• Canonical SMILES: CCCCCCCc1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18)
• InChIKey: UYRHHBXYXSYGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-heptyl-4-quinolone
• Synonyms: 2-Heptylquinolin-4(1H)-one

Database IDs

• CAS Number: 40522-46-1
• MDL Number: MFCD16619170
• PubChem SID: 180678627
• PubChem CID: 164974

CALCULATED PROPERTIES

• Acid pKa: 11.387829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.897321
• LogD (pH = 7.4): 4.897326
• Log P: 4.8973684
• Molar Refractivity: 78.3668 cm^3
• Polarizability: 28.984829 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%