(4E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
Grundinformationen
- CAS
31858-65-8- Standard-SMILES
C/C(=C\Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O- InChIKey
MHSRNZSBNXFMLF-FPYGCLRLSA-N- Summenformel
- C16H18O6
- Durchschnittliche Molmasse
- 306,31 g/mol
- Monoisotopische Masse
- 306,11033829
Überblick
6-O-Desmethyl-mycophenolic acid is a hydroxybenzoic acid. It is a conjugate acid of a 6-O-desmethylmycophenolate.
Namen und Bezeichner
- Bevorzugter Name
- (4E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
- IUPAC
- (E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
- Englischer Name
- O-Desmethyl Mycophenolic Acid
- Summenformel
- C16H18O6
- Molmasse
- 306.31
Namen und Synonyme
31858-65-8DTXSID10649767(4E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acidRefChem:1050480DTXCID30600517O-Desmethyl Mycophenolic AcidIMPDH-IN-2CHEMBL1327276-O-Desmethyl-mycophenolic acid(E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acidMycophenolic Acid O-Desmethyl Impurity(E)-6-(4,6-Dihydroxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoic acid
Weitere Namen anzeigen
Demethylmycophenolic AcidNor-O-methyl Mycophenolic AcidMycophenolate Mofetil Impurity 13Dihydroxy Analogue of Mycophenolic Acid(4E)-6-(1,3-Dihydro-4,6-dihydroxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid4-Hexenoic acid, 6-(1,3-dihydro-4,6-dihydroxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-, (4E)-
A1LWDCompound NP-025162Mycophenolic Acid Impurity 8orb3170470SCHEMBL13082357CHEBI:174929BDBM50054017AKOS040736848
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 104 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 22
- Formalladung
- 0
- Komplexität
- 471
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Metabolite of Mycophenolate mofetil, Mycophenolic acid
Endocrine DisruptorsPotential endocrine disrupting compound
Physikochemische Eigenschaften
- Schmelzpunkt
- 137 · 137-140°C
- Siedepunkt
- 635.5 · 635.5±55.0 °C(Predicted)
- Dichte
- 1.376 · 1.376±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 4.71 · 4.71±0.10(Predicted)
- Farbe
- White to Pale Beige
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites6-O-desmethyl-MPA (DM-MPA) is a known human metabolite of mycophenolic acid.
Anwendungen
VerwendenA metabolite of Mycophenolic acid (phase 1 metabolite).
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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