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

• ChemBase ID: 289422
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C1Nc2c(ccc(OC)c2)CC1
• Canonical SMILES: COc1ccc2c(c1)NC(=O)CC2
• InChI: InChI=1S/C10H11NO2/c1-13-8-4-2-7-3-5-10(12)11-9(7)6-8/h2,4,6H,3,5H2,1H3,(H,11,12)
• InChIKey: CCIMBZKQVFPGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-Methoxy-3,4-dihydroquinolin-2(1H)-one; 7-Methoxy-3,4-dihydro-1H-quinolin-2-one

Database IDs

• CAS Number: 22246-17-9
• MDL Number: MFCD15144280
• PubChem SID: 180674953
• PubChem CID: 12899418

CALCULATED PROPERTIES

• Acid pKa: 13.513652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3589476
• LogD (pH = 7.4): 1.3589473
• Log P: 1.3589476
• Molar Refractivity: 50.6491 cm^3
• Polarizability: 18.837212 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%