Basic information
- CAS
104567-72-8- Standard SMILES
Cc1c(-c2cc(Br)c(O)c(Br)c2)oc2ccc(O)cc2c1=O- InChIKey
GKDYOXMZSXVKPP-UHFFFAOYSA-N- Molecular formula
- C16H10Br2O4
- Average molar mass
- 426.05 g/mol
- Monoisotopic mass
- 423.894583
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-(3,5-Dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-1-benzopyran-4-one
- IUPAC
- 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methylchromen-4-one
- English name
- 4H-1-Benzopyran-4-one, 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-met hyl-
- Molecular formula
- C16H10Br2O4
- Molecular weight
- 426.06
Names & synonyms
104567-72-83-Methyl-4',6-dihydroxy-3',5'-dibromoflavoneEMD-21388DTXSID401465574H-1-Benzopyran-4-one, 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-2-(3,5-Dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-1-benzopyran-4-oneRefChem:538428DTXCID00690486,4'-DIHYDROXY-3-METHYL-3',5'-DIBROMOFLAVONEEmd 213882-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methylchromen-4-one
Show more names
AP4Impurity4H-1-Benzopyran-4-one, 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-met hyl-
41L058NWH34H-1-Benzopyran-4-one,2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-FL8UNII-41L058NWH3SCHEMBL1447424GKDYOXMZSXVKPP-UHFFFAOYSA-NDB01838DA-20067
Database identifiers
- CAS
104567-72-8- PubChem CID
- 128600
- DTXSID
DTXSID40146557- UNII
- 41L058NWH3
- Nikkaji
- J709.878B
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 481
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 529.1 · 529.1±50.0 °C(Predicted)
- Density
- 1.881 · 1.881±0.06 g/cm3(Predicted)
- pka
- 7.38 · 7.38±0.40(Predicted)
- FDA UNII
- 41 L058NWH3 · 41L058NWH3
Chemistry & industry
Suppliers2 total
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
2 records
Compound notes
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