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

• ChemBase ID: 803108
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1Cc2c(C(=O)C1)cc(cn2)OC
• Canonical SMILES: COc1cnc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C10H11NO2/c1-13-7-5-8-9(11-6-7)3-2-4-10(8)12/h5-6H,2-4H2,1H3
• InChIKey: KRLDAUCPMQZKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 3-methoxy-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 3-METHOXY-7,8-DIHYDROQUINOLIN-5(6H)-ONE

Database IDs

• CAS Number: 73387-83-4

CALCULATED PROPERTIES

• Acid pKa: 15.779028
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7785436
• LogD (pH = 7.4): 0.7796824
• Log P: 0.77969694
• Molar Refractivity: 48.2092 cm^3
• Polarizability: 18.643276 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%