4,7-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 254582
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c12[nH]c(=O)cc(c1ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)cc2C
• InChI: InChI=1S/C11H11NO/c1-7-3-4-9-8(2)6-11(13)12-10(9)5-7/h3-6H,1-2H3,(H,12,13)
• InChIKey: WFVZLFFKZBDDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4,7-dimethyl-1H-quinolin-2-one
• Synonyms: 4,7-dimethylquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD00085876
• PubChem SID: 164310492
• PubChem CID: 268137

CALCULATED PROPERTIES

• Acid pKa: 13.849548
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4099584
• LogD (pH = 7.4): 2.4099581
• Log P: 2.4099584
• Molar Refractivity: 54.6024 cm^3
• Polarizability: 19.759817 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%