6-bromo-2,3-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 264649
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C11H10BrNO/c1-6-7(2)13-10-4-3-8(12)5-9(10)11(6)14/h3-5H,1-2H3,(H,13,14)
• InChIKey: PLTYVUKHSKAXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-2,3-dimethyl-1H-quinolin-4-one
• Synonyms: 6-bromo-2,3-dimethyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD12817477
• PubChem SID: 164320559
• PubChem CID: 47002253

CALCULATED PROPERTIES

• Acid pKa: 12.054491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.316295
• LogD (pH = 7.4): 3.3162966
• Log P: 3.3163059
• Molar Refractivity: 62.8177 cm^3
• Polarizability: 22.523195 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%