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

• ChemBase ID: 813934
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1Cc2c(C(=O)C1)ccc(n2)OC
• Canonical SMILES: COc1ccc2c(n1)CCCC2=O
• InChI: InChI=1S/C10H11NO2/c1-13-10-6-5-7-8(11-10)3-2-4-9(7)12/h5-6H,2-4H2,1H3
• InChIKey: MEMYNXVUEOSGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5,6,7,8-tetrahydroquinolin-5-one
• IUPAC Traditional name: 2-methoxy-7,8-dihydro-6H-quinolin-5-one
• Synonyms: 2-methoxy-7,8-dihydroquinolin-5(6H)-one

Database IDs

• CAS Number: 57311-38-3

CALCULATED PROPERTIES

• Acid pKa: 16.144665
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3741388
• LogD (pH = 7.4): 1.3741542
• Log P: 1.3741544
• Molar Refractivity: 48.5227 cm^3
• Polarizability: 18.645393 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%