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

• ChemBase ID: 798927
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1cc2c(c(c1)OC)CCC(=O)N2
• Canonical SMILES: COc1cccc2c1CCC(=O)N2
• InChI: InChI=1S/C10H11NO2/c1-13-9-4-2-3-8-7(9)5-6-10(12)11-8/h2-4H,5-6H2,1H3,(H,11,12)
• InChIKey: IAAVILGMVWQJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30557-06-3

CALCULATED PROPERTIES

• Acid pKa: 13.5131235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3589476
• LogD (pH = 7.4): 1.3589473
• Log P: 1.3589476
• Molar Refractivity: 50.6491 cm^3
• Polarizability: 18.837358 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%