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

• ChemBase ID: 276585
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c12C(=O)CCNc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CCN2
• InChI: InChI=1S/C10H11NO2/c1-13-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-3,6,11H,4-5H2,1H3
• InChIKey: DNEJGKYNLMKDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 6-methoxy-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 6-methoxy-1,2,3,4-tetrahydroquinolin-4-one; 6-METHOXY-2,3-DIHYDROQUINOLIN-4(1H)-ONE

Database IDs

• CAS Number: 3835-21-0
• MDL Number: MFCD00667628
• PubChem SID: 164332495
• PubChem CID: 294805

CALCULATED PROPERTIES

• Acid pKa: 12.294412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4343418
• LogD (pH = 7.4): 1.4343271
• Log P: 1.4343419
• Molar Refractivity: 51.2581 cm^3
• Polarizability: 18.834776 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.22

Product Information

• Purity: 95%; 98%