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

• ChemBase ID: 802446
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1Cc2c(CC1=O)ccc(n2)OC
• Canonical SMILES: COc1ccc2c(n1)CCC(=O)C2
• InChI: InChI=1S/C10H11NO2/c1-13-10-5-2-7-6-8(12)3-4-9(7)11-10/h2,5H,3-4,6H2,1H3
• InChIKey: DDCJSQCTECOTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 120686-09-1

CALCULATED PROPERTIES

• Acid pKa: 14.053068
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3391206
• LogD (pH = 7.4): 1.3393096
• Log P: 1.3393121
• Molar Refractivity: 48.3776 cm^3
• Polarizability: 18.661322 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%