7-bromo-4H,5H-furo[3,2-c]pyridin-4-one

• ChemBase ID: 64924
• Molecular Formular: C7H4BrNO2
• Molecular Mass: 214.01616
• Monoisotopic Mass: 212.94254037
• SMILES: [nH]1cc(c2occc2c1=O)Br
• Canonical SMILES: Brc1c[nH]c(=O)c2c1occ2
• InChI: InChI=1S/C7H4BrNO2/c8-5-3-9-7(10)4-1-2-11-6(4)5/h1-3H,(H,9,10)
• InChIKey: YFKFZPQHCJAURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4H,5H-furo[3,2-c]pyridin-4-one
• IUPAC Traditional name: 7-bromo-5H-furo[3,2-c]pyridin-4-one
• Synonyms: 7-Bromofuro[3,2-c]pyridin-4(5H)-one

Database IDs

• CAS Number: 603301-02-6
• MDL Number: MFCD11846190
• PubChem SID: 162030663
• PubChem CID: 17985527

CALCULATED PROPERTIES

• Acid pKa: 11.167998
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7032466
• LogD (pH = 7.4): 0.7031818
• Log P: 0.7032474
• Molar Refractivity: 43.3609 cm^3
• Polarizability: 15.813722 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%