6-ethyl-1,2,3,4-tetrahydroquinolin-4-one

• ChemBase ID: 291643
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: O=C1CCNc2c1cc(CC)cc2
• Canonical SMILES: CCc1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C11H13NO/c1-2-8-3-4-10-9(7-8)11(13)5-6-12-10/h3-4,7,12H,2,5-6H2,1H3
• InChIKey: WFGDLFXNRLONNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-ethyl-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 6-Ethyl-2,3-dihydroquinolin-4(1H)-one

Database IDs

• CAS Number: 263896-27-1
• MDL Number: MFCD13179456
• PubChem SID: 180677174
• PubChem CID: 22324443

CALCULATED PROPERTIES

• Acid pKa: 12.223104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5500033
• LogD (pH = 7.4): 2.549997
• Log P: 2.5500033
• Molar Refractivity: 54.4371 cm^3
• Polarizability: 19.921043 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%