11-(4-(Methylamino)phenyl)-3,2'-[1,3]dioxolane]-5,17(4H)-diol Mifepristone
Grundinformationen
- CAS
104004-98-0- Standard-SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(NC)cc3)C[C@@]21C)OCCO5- InChIKey
RPOCOBPEKJJNQE-HTWSSZDYSA-N- Summenformel
- C30H39NO4
- Durchschnittliche Molmasse
- 477,6 g/mol
- Monoisotopische Masse
- 477,28790873
Namen und Bezeichner
- Bevorzugter Name
- 11-(4-(Methylamino)phenyl)-3,2'-[1,3]dioxolane]-5,17(4H)-diol Mifepristone
- IUPAC
- (5'R,8'S,11'R,13'S,14'S,17'S)-13'-methyl-11'-[4-(methylamino)phenyl]-17'-prop-1-ynylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
- Englischer Name
- Estr-9-en-3-one, 5,17-dihydroxy-11-[4-(methylamino)phenyl]-17-(1-propynyl)-, cyclic 1,2-ethanediyl acetal, (5α,11β,17β)- (9CI)
- Summenformel
- C30
- Molmasse
- 477.65
Namen und Synonyme
104004-98-011-(4-(Methylamino)phenyl)-3,2'-[1,3]dioxolane]-5,17(4H)-diol MifepristoneMifepristone Impurity 17(5R,8S,11R,13S,14S,17S)-13-methyl-11-(4-(methylamino)phenyl)-17-(prop-1-yn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diolMifepristone Impurity3,3-(Ethylenedioxy)-5α-hydroxy-11β-[p-(methylamino)phenyl]-17β-hydroxy-17-(1-propynyl)estra-9-en3,3-(Ethylenedioxy)-5alpha-hydroxy-11beta-[p-(Methylamino)phenyl]-17beta-hydroxy-17-(1-propynyl)estr3,3-(Ethylenedioxy)-5alpha-hydroxy-11beta-[p-(Methylamino)phenyl]-17beta-hydroxy-17-(1-propynyl)estra-9-enEstr-9-en-3-one, 5,17-dihydroxy-11-[4-(methylamino)phenyl]-17-(1-propynyl)-, cyclic 1,2-ethanediyl acetal, (5α,11β,17β)- (9CI)
Datenbank-Bezeichner
- CAS
104004-98-0- PubChem CID
- 10695986
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 71 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 948
Physikochemische Eigenschaften
- Siedepunkt
- 664.3 · 664.3±55.0 °C(Predicted)
- Dichte
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 12.94 · 12.94±0.70(Predicted)
Chemie und Industrie
Anwendungen
Verwenden11-(4-(Methylamino)phenyl)-3,2''-[1,3]dioxolane]-5,17(4H)-diol Mifepristone is an impurity of Mifepristone, which is a progesterone receptor antagonist with partial agonist activity and is an abortifacient. 11-(4-(Methylamino)phenyl)-3,2''-[1,3]dioxolane]-5,17(4H)-diol Mifepristone is useful for the preparation and characterization of tritium-labeled RU486.
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