3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 5436
• Molecular Formular: C10H6Br2O3
• Molecular Mass: 333.96084
• Monoisotopic Mass: 331.86836805
• SMILES: Brc1c(=O)oc2c(c1C)ccc(c2Br)O
• Canonical SMILES: Oc1ccc2c(c1Br)oc(=O)c(c2C)Br
• InChI: InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
• InChIKey: MSOLROYRAHCJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3,8-dibromo-7-hydroxy-4-methylchromen-2-one
• Synonyms: 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE

Database IDs

• PubChem SID: 160968864; 99444273
• PubChem CID: 5795340

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.3353353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3146765
• LogD (pH = 7.4): 2.308402
• Log P: 3.373435
• Molar Refractivity: 63.0436 cm^3
• Polarizability: 24.080395 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -3.6
• Solubility (Water): 8.47e-02 g/l

DETAILS

DrugBank - DB07802

Drug information: experimental