1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 286815
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: O=c1[nH]c2c(CCCC2)cc1
• Canonical SMILES: O=c1ccc2c([nH]1)CCCC2
• InChI: InChI=1S/C9H11NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h5-6H,1-4H2,(H,10,11)
• InChIKey: SGKURJURKCHGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 5,6,7,8-Tetrahydroquinolin-2(1H)-one

Database IDs

• CAS Number: 54802-19-6
• MDL Number: MFCD00456287
• PubChem SID: 180672346
• PubChem CID: 264106

CALCULATED PROPERTIES

• Acid pKa: 11.763634
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9656608
• LogD (pH = 7.4): 0.96564436
• Log P: 0.96566105
• Molar Refractivity: 45.4692 cm^3
• Polarizability: 16.572922 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%