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

• ChemBase ID: 92995
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1c2ccc(cc2CCC1=O)OC
• Canonical SMILES: COc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C10H11NO2/c1-13-8-3-4-9-7(6-8)2-5-10(12)11-9/h3-4,6H,2,5H2,1H3,(H,11,12)
• InChIKey: XHKXYVRULOMTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-Methoxy-3,4-dihydro-1H-quinolin-2-one 98%; 6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• CAS Number: 54197-64-7
• MDL Number: MFCD02179395
• PubChem SID: 162079693
• PubChem CID: 10888467

CALCULATED PROPERTIES

• Acid pKa: 14.425227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3589476
• LogD (pH = 7.4): 1.3589475
• Log P: 1.3589476
• Molar Refractivity: 50.6491 cm^3
• Polarizability: 18.83649 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.371

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%