7-methoxy-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 296706
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: Cc1cc(=O)[nH]c2c1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)cc2C
• InChI: InChI=1S/C11H11NO2/c1-7-5-11(13)12-10-6-8(14-2)3-4-9(7)10/h3-6H,1-2H3,(H,12,13)
• InChIKey: MXLWDNBRJGOMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-4-methyl-1H-quinolin-2-one
• Synonyms: 7-Methoxy-4-methyl-2(1H)-quinolinone; 7-甲氧基-4-甲基-2(1H)-喹啉酮

Database IDs

• CAS Number: 40053-37-0
• MDL Number: MFCD00711756
• PubChem SID: 180682237
• PubChem CID: 761548

CALCULATED PROPERTIES

• Acid pKa: 13.47841
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7388656
• LogD (pH = 7.4): 1.7388654
• Log P: 1.7388657
• Molar Refractivity: 56.0244 cm^3
• Polarizability: 20.505842 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-207°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%