7-Chloro-6-hydroxy-2',4-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
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Basic information
- CAS
20168-88-1- Standard SMILES
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(O)cc(OC)c1C2=O- InChIKey
SYNGDIBHUPXIQA-UHFFFAOYSA-N- Molecular formula
- C16H15ClO6
- Average molar mass
- 338.743 g/mol
- Monoisotopic mass
- 338.05571588
Names & identifiers
- Preferred name
- 7-Chloro-6-hydroxy-2',4-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
- IUPAC
- 7-Chloro-6-hydroxy-2',4-dimethoxy-6'-methyl-3H-spiro[[1]benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
- English name
- 6-demethylgriseofulvin
- Molecular formula
- C16H15ClO6
- Molecular weight
- 338.74
Names & synonyms
6-demethylgriseofulvinGriseofulvin impurity 5Griseofulvin Impurity 16-Desmethylgriseofulvin6-O-DeMethyl GriseofulvinDemethylgriseofulvin, 6-O-Griseofulvin 6-O-Demethyl Impurity(2S,6'R)-7-Chloro-6-hydroxy-2',4-dimethoxy-6'-methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione(1'S,6'R)-7-Chloro-6-hydroxy-2',6-diMethoxy-6'-Methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione(1'S-trans)- 7-Chloro-6-hydroxy-2',6-diMethoxy-6'-Methylspiro [benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione
Database identifiers
- CAS
20168-88-1、20168-89-2- PubChem CID
- 161302
- DTXSID
DTXSID30942222- ChEBI
CHEBI:230810
Properties
Physicochemical properties
- Melting point
- 260 °C · >260°C (dec.)
- Boiling point
- 600.8 · 600.8±55.0 °C(Predicted)
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 5.31 · 5.31±0.60(Predicted)
- form
- Solid
- color
- Off-White to Pale Red
- InChI
- InChI=1S/C16H15ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-10(21-2)6-9(19)13(17)14(12)23-16/h5-7,19H,4H2,1-3H3
- InChIKey
- SYNGDIBHUPXIQA-UHFFFAOYSA-N
- SMILES
- O1C2=C(Cl)C(O)=CC(OC)=C2C(=O)C21C(C)CC(=O)C=C2OC
- FDA UNII
- 6 C2G3UT · LLQ6C2G3UT
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
Chemistry & industry
Applications
UsesA metabolite of Griseofulvin (G787500).
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Compound notes
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