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

• ChemBase ID: 68064
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: n1cccc2CCCC(=O)c12
• Canonical SMILES: O=C1CCCc2c1nccc2
• InChI: InChI=1S/C9H9NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h2,4,6H,1,3,5H2
• InChIKey: JIAKIQWNYAZUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56826-69-8
• MDL Number: MFCD03839916
• PubChem SID: 162033796
• PubChem CID: 11744777

CALCULATED PROPERTIES

• Acid pKa: 15.565287
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4488081
• LogD (pH = 7.4): 1.4492964
• Log P: 1.4493026
• Molar Refractivity: 41.7978 cm^3
• Polarizability: 16.120052 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 97%; 98%