3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 184984
• Molecular Formular: C15H9BrO3
• Molecular Mass: 317.13416
• Monoisotopic Mass: 315.97350615
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H9BrO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
• InChIKey: NGCRKXKWFTUSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-bromophenyl)-7-hydroxychromen-4-one
• Synonyms: 3-(4-bromophenyl)-7-hydroxy-4H-chromen-4-one

Database IDs

• CAS Number: 96644-05-2
• MDL Number: MFCD01235529
• PubChem SID: 164240894
• PubChem CID: 5398367

CALCULATED PROPERTIES

• Acid pKa: 6.4780726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7596407
• LogD (pH = 7.4): 2.8562427
• Log P: 3.8027556
• Molar Refractivity: 75.3439 cm^3
• Polarizability: 28.644905 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds