Anastrozole
Katalognummer B1683761
Molekulargewicht: 293.4 g/mol
InChI-Schlüssel: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Achtung: Nur für Forschungszwecke. Nicht für den menschlichen oder tierärztlichen Gebrauch.
Patent
US07989636B2
Procedure details
In yet another embodiment of the present invention, the purified bromo compound (formula (III)) is alkylated with 1,2,4-triazole in a suitable solvent using a suitable base in the presence of a phase transfer catalyst such as tetrabutyl ammonium bromide to obtain anastrozole, which is further purified using column chromatography, followed by precipitation/crystallization using ethyl acetate and diisopropyl ether to obtain pure anastrozole in high yield.
Name
Identifiers
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REACTION_CXSMILES
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[C:1]([C:3]([C:6]1[CH:7]=[C:8]([CH:11]=[C:12]([C:14]([C:17]#[N:18])([CH3:16])[CH3:15])[CH:13]=1)[CH2:9]Br)([CH3:5])[CH3:4])#[N:2].[NH:19]1[CH:23]=[N:22][CH:21]=[N:20]1>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC>[CH3:4][C:3]([C:6]1[CH:7]=[C:8]([CH2:9][N:19]2[N:20]=[CH:21][N:22]=[CH:23]2)[CH:11]=[C:12]([C:14]([C:17]#[N:18])([CH3:16])[CH3:15])[CH:13]=1)([C:1]#[N:2])[CH3:5] |f:2.3|
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Inputs
Step One
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Name
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Quantity
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0 (± 1) mol
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Type
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reactant
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Smiles
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C(#N)C(C)(C)C=1C=C(CBr)C=C(C1)C(C)(C)C#N
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Step Two
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Name
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Quantity
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0 (± 1) mol
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Type
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reactant
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Smiles
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N1N=CN=C1
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Step Three
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Name
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Quantity
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0 (± 1) mol
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Type
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catalyst
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Smiles
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[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC
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Conditions
Other
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Conditions are dynamic
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1
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Details
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See reaction.notes.procedure_details.
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Outcomes
Product
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Name
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Type
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product
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Smiles
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CC(C)(C#N)C=1C=C(C=C(C1)C(C)(C)C#N)CN2C=NC=N2
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Source
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Source
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Open Reaction Database (ORD) |
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Description
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The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
