5-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 77610
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1c2cccc(c2CCC1=O)O
• Canonical SMILES: Oc1cccc2c1CCC(=O)N2
• InChI: InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-3,11H,4-5H2,(H,10,12)
• InChIKey: UTTJAIFHRUAFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5-hydroxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 3,4-Dihydro-5-hydroxy-1H-quinolin-2-one; 5-Hydroxy-3,4-dihydroquinolin-2(1H)-one; 5-Hydroxy-3,4-dihydrocarbostyril; 5-Hydroxy-3,4-dihydrocarbostyryl; 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone

Database IDs

• CAS Number: 30389-33-4
• MDL Number: MFCD01862194
• PubChem SID: 162042482
• PubChem CID: 169153

CALCULATED PROPERTIES

• Acid pKa: 9.071309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2129377
• LogD (pH = 7.4): 1.2039512
• Log P: 1.2130536
• Molar Refractivity: 46.1668 cm^3
• Polarizability: 16.929535 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sufloxide; Methanol
• Apperance: Off-white Solid
• Melting Point: 225-227°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - H941410

Carteolol (C184450) metabolite.