6-bromo-8-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 249216
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c12c(c(cc(c2)Br)C)[nH]ccc1=O
• Canonical SMILES: Brc1cc(C)c2c(c1)c(=O)cc[nH]2
• InChI: InChI=1S/C10H8BrNO/c1-6-4-7(11)5-8-9(13)2-3-12-10(6)8/h2-5H,1H3,(H,12,13)
• InChIKey: OLUYDTPGXGNMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-bromo-8-methyl-1H-quinolin-4-one
• Synonyms: 6-bromo-8-methyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD12192786
• PubChem SID: 164305126
• PubChem CID: 43531989

CALCULATED PROPERTIES

• Acid pKa: 11.07464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.232085
• LogD (pH = 7.4): 3.2320168
• Log P: 3.232104
• Molar Refractivity: 57.6827 cm^3
• Polarizability: 20.634184 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 1.703

Product Information

• Purity: 95%