6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-ensure
6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid
Grundinformationen
- CAS
483-60-3- Standard-SMILES
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2- InChIKey
HPNSFSBZBAHARI-UHFFFAOYSA-N- Summenformel
- C17H20O6
- Durchschnittliche Molmasse
- 320,3 g/mol
- Monoisotopische Masse
- 320,12598835
Namen und Bezeichner
- Bevorzugter Name
- 6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid
- IUPAC
- 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
- Lokaler Name
- 6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-ensure
- Englischer Name
- 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methylhex-4-enoic acid
- Summenformel
- C17H20O6
- Molmasse
- 320.34
Namen und Synonyme
RefChem:1073655483-60-36-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic acid(4Z)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoic Acid;Spectrum_001978Mycophenolic acid powderPrestwick0_000556Prestwick1_000556Spectrum2_000892Spectrum3_000797Spectrum4_000890Oprea1_330442
Weitere Namen anzeigen
HPNSFSBZBAHARI-WTKPLQERSA-NMycophenolic Acid (Z)-IsomerMycophenolate Impurity 12 ((Z)-Mycophenolic Acid)Mycophenolate Sodium EP Impurity B ((Z)-Mycophenolic Acid)(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-hex-4-enoic acid(E)-6-(4-hydroxy-3-keto-6-methoxy-7-methyl-1H-isobenzofuran-5-yl)-4-methyl-hex-4-enoic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 93,1 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 485
Physikochemische Eigenschaften
- Siedepunkt
- 611.6 · 611.6±55.0 °C(Predicted)
- Dichte
- 1.29 · 1.290±0.06 g/cm3(Predicted)
- Löslichkeit
- DMSO (Slightly), Methanol (Very Slightly)
- Aggregatzustand
- Solid
- pka
- 4 · 4+-.0.10(Predicted)
- Farbe
- White to Off-White
- Stabilität
- Hygroscopic
Chemie und Industrie
Verwendung und Herstellung
Uses
Use (kg; approx.) in Germany (2009): ?2500；Use (kg; exact) in Germany (2009): 2530；Use (kg) in USA (2002): 17900；Consumption (g per capita; approx.) in Germany (2009): 0.0305；Consumption (g per capita; exact) in Germany (2009): 0.0309；Consumption (g per capita) in the USA (2002): 0.0635；Excretion rate: 1；Calculated removal (%): 99.4
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