3-bromo-5-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 45185
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1c2c([nH]c(=O)c1Br)cccc2O
• Canonical SMILES: O=c1[nH]c2cccc(c2cc1Br)O
• InChI: InChI=1S/C9H6BrNO2/c10-6-4-5-7(11-9(6)13)2-1-3-8(5)12/h1-4,12H,(H,11,13)
• InChIKey: FRFNVCCFWPMVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-bromo-5-hydroxy-1H-quinolin-2-one
• Synonyms: 3-Bromo-5-hydroxy-2(1H)-quinolinone

Database IDs

• MDL Number: MFCD13193084
• PubChem SID: 162049948
• PubChem CID: 45588397

CALCULATED PROPERTIES

• Acid pKa: 8.897178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1188977
• LogD (pH = 7.4): 2.1055512
• Log P: 2.1190705
• Molar Refractivity: 54.8694 cm^3
• Polarizability: 19.584406 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >93%