6-bromo-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 248501
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c12[nH]c(=O)ccc1cc(cc2C)Br
• Canonical SMILES: Brc1cc(C)c2c(c1)ccc(=O)[nH]2
• InChI: InChI=1S/C10H8BrNO/c1-6-4-8(11)5-7-2-3-9(13)12-10(6)7/h2-5H,1H3,(H,12,13)
• InChIKey: NRTSKZZQWFZTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-8-methyl-1H-quinolin-2-one
• Synonyms: 6-bromo-8-methyl-1,2-dihydroquinolin-2-one

Database IDs

• MDL Number: MFCD11226924
• PubChem SID: 164304411
• PubChem CID: 13836183

CALCULATED PROPERTIES

• Acid pKa: 14.053608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8793163
• LogD (pH = 7.4): 2.8793163
• Log P: 2.8793163
• Molar Refractivity: 57.9432 cm^3
• Polarizability: 20.7084 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%