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

• ChemBase ID: 813126
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc2c(c(c1)OC)C(=O)CCN2
• Canonical SMILES: COc1cccc2c1C(=O)CCN2
• InChI: InChI=1S/C10H11NO2/c1-13-9-4-2-3-7-10(9)8(12)5-6-11-7/h2-4,11H,5-6H2,1H3
• InChIKey: WOWIYWPNRFBRDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 5-methoxy-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 2,3-DIHYDRO-5-METHOXY-4(1H)-QUINOLINONE

Database IDs

• CAS Number: 61999-48-2

CALCULATED PROPERTIES

• Acid pKa: 12.003179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.433797
• LogD (pH = 7.4): 1.4343317
• Log P: 1.4343419
• Molar Refractivity: 51.2581 cm^3
• Polarizability: 18.837727 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%