Estr-9-en-3-one, 11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (5α,11β,17β)-
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Basic information
- CAS
84371-64-2- Standard SMILES
CC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C)OCCO5- InChIKey
RIJGHAHZKTWZNK-NJPSTFMDSA-N- Molecular formula
- C31H41NO4
- Average molar mass
- 491.672 g/mol
- Monoisotopic mass
- 491.30355879
Names & identifiers
- Preferred name
- Estr-9-en-3-one, 11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propyn-1-yl)-, cyclic 1,2-ethanediyl acetal, (5α,11β,17β)-
- English name
- Estr-9-en-3-one, 11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propynyl)-, cyclic 1,2-ethanediyl acetal, (5a,11b,17b)-
- Molecular formula
- C31H41NO4
- Molecular weight
- 491.66
Names & synonyms
3,3-[1,2-ETHANEDIYL-BISOXY]-11-[4-(N,N-DIMETHYLAMINO)-PHENYL]-17-(PROP-1-YNYL)-9-ESTRENE-5,17-DIOLEstr-9-en-3-oneMIFEPRISTONE IMPURITY AMifepristone IntermediateMifepristone related coMpoundMifepristone intermediate N-1Mifepristone Dioxolane Impurity4,5-Dihydro-5±-hydroxy-Mifepristone 3-ethylene Ketal4,5-DIHYDRO-5Α-HYDROXY-MIFEPRISTONE 3-ETHYLENE KETAL3-Ethylene dioxy-17-oxo-13β-methlestra-5(10)9(11)-diene
Database identifiers
- CAS
84371-64-2- PubChem CID
- 40872452
- DTXSID
DTXSID101103565- UNII
- F2K6B9N6M6
- EC Number
- 692-980-7
Properties
Physicochemical properties
- Melting point
- 158 · 158-161°C
- Boiling point
- 664.5 · 664.5±55.0 °C(Predicted)
- Density
- 1.24 · 1.24
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.94 · 12.94±0.70(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 331 · H331-H301
- Precautionary statements
- 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
- REACH Registrations
- Active
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)
- GHS06
- Hazard statements
- H331-H301
- REACH Registrations
- Active
- Precautionary statements
- P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
Uses4,5-Dihydro-5α-hydroxy-Mifepristone 3-ethylene Ketal is an impurity of Mifepristone (M343975) which is a progesterone receptor antagonist with partial agonist activity.
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Compound notes
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