Anastrozole
カタログ番号 B1683761
分子量: 293.4 g/mol
InChIキー: YBBLVLTVTVSKRW-UHFFFAOYSA-N
注意: 研究専用です。人間または獣医用ではありません。
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. |
