6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester
Grundinformationen
- CAS
1076198-64-5- Standard-SMILES
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2- InChIKey
RTGDFNSFWBGLEC-UHFFFAOYSA-N- Summenformel
- C23H31NO7
- Durchschnittliche Molmasse
- 433,5 g/mol
- Monoisotopische Masse
- 433,21005233
Namen und Bezeichner
- Bevorzugter Name
- 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl ester
- IUPAC
- 2-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
- Englischer Name
- (4Z)-Mycophenolate Mofetil (EP Impurity C)
- Summenformel
- C23H31NO7
- Molmasse
- 433.49
Namen und Synonyme
1076198-64-56-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)-4-methyl-4-hexenoic acid 2-(4-morpholinyl)ethyl esterMycophenolate Mofetil (E/Z mixture)C23H31NO7Mycophenolate Mofetil (Rs-61443)NCGC00159459-02SCHEMBL218782Mycophenolate Mofetil (Mixture of E and Z Isomers)SCHEMBL29571382DTXSID80861297HMS3654P16Mycophenolate Mofetil Impurity 32
Weitere Namen anzeigen
EP ImpuEP IMpurity CRTGDFNSFWBGLEC-TVPGTPATSA-N(4Z)-Mycophenolate Mofetil (EP Impurity C)Mycophenolate Mofetil Impurity 3(Mycophenolate Mofetil EP Impurity C)2-(4-Morpholinyl)ethyl 6-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-4-hexenoate2-(Morpholin-4-yl)ethyl (4Z)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoaye
BTB19864s1501AKOS030228217AB075602-morpholin-4-ylethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoateDB-062658Q271653052-(Morpholin-4-yl)ethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 94,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 646
Physikochemische Eigenschaften
- Siedepunkt
- 637.6 · 637.6±55.0 °C(Predicted)
- Dichte
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 9.87 · 9.87±0.20(Predicted)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White Waxy
- Stabilität
- Light sensitive
Chemie und Industrie
Anwendungen
VerwendenDegradation product of Mycophenolate mofetil. EP impurity C
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