2,4-dihydroxy-5,6,7,8-tetrahydroquinolin-5-one

• ChemBase ID: 112943
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c12c(nc(cc1O)O)CCCC2=O
• Canonical SMILES: Oc1cc(O)c2c(n1)CCCC2=O
• InChI: InChI=1S/C9H9NO3/c11-6-3-1-2-5-9(6)7(12)4-8(13)10-5/h4H,1-3H2,(H2,10,12,13)
• InChIKey: ZDHKAUVUFUSVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2,4-dihydroxy-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2,4-dihydroxy-5,6,7,8-tetrahydroquinolin-5-one

Database IDs

• MDL Number: MFCD19381744
• PubChem SID: 162097736
• PubChem CID: 57581834

CALCULATED PROPERTIES

• Acid pKa: 9.590709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5746585
• LogD (pH = 7.4): 1.5719452
• Log P: 1.5746951
• Molar Refractivity: 46.0213 cm^3
• Polarizability: 17.384766 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%