2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one

• ChemBase ID: 1608
• Molecular Formular: C16H10Br2O4
• Molecular Mass: 426.0562
• Monoisotopic Mass: 423.8945828
• SMILES: Brc1cc(c2oc3c(c(=O)c2C)cc(cc3)O)cc(Br)c1O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)c(c(o2)c1cc(Br)c(c(c1)Br)O)C
• InChI: InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3
• InChIKey: GKDYOXMZSXVKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methylchromen-4-one
• Synonyms: 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone

Database IDs

• PubChem SID: 160965065; 46507148
• PubChem CID: 128600

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0067916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1766744
• LogD (pH = 7.4): 2.9546757
• Log P: 4.29331
• Molar Refractivity: 90.5357 cm^3
• Polarizability: 34.128586 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.9
• LOG S: -4.34
• Solubility (Water): 1.96e-02 g/l

DETAILS

DrugBank - DB01838

Drug information: experimental