6-bromo-4-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 245641
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1c(c2c([nH]c1=O)ccc(c2)Br)O
• Canonical SMILES: Brc1ccc2c(c1)c(O)cc(=O)[nH]2
• InChI: InChI=1S/C9H6BrNO2/c10-5-1-2-7-6(3-5)8(12)4-9(13)11-7/h1-4H,(H2,11,12,13)
• InChIKey: DQFPMEMMMGZBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-bromo-4-hydroxy-1H-quinolin-2-one
• Synonyms: 6-Bromo-4-hydroxyquinolin-2(1H)-one; 6-bromo-4-hydroxy-1,2-dihydroquinolin-2-one

Database IDs

• CAS Number: 54675-23-9
• MDL Number: MFCD11847588
• PubChem SID: 164301551
• PubChem CID: 54689446

CALCULATED PROPERTIES

• Acid pKa: 6.4042754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5614067
• LogD (pH = 7.4): 0.5811621
• Log P: 1.6123481
• Molar Refractivity: 54.7943 cm^3
• Polarizability: 19.659142 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%; 95+%; 98%