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molecular formula C17H19N5 B1683761 Anastrozole CAS No. 120511-73-1

Anastrozole

Cat. No. B1683761
M. Wt: 293.4 g/mol
InChI Key: YBBLVLTVTVSKRW-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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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
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
catalyst
Reaction Step Three

Identifiers

REACTION_CXSMILES
[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|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(#N)C(C)(C)C=1C=C(CBr)C=C(C1)C(C)(C)C#N
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
N1N=CN=C1
Step Three
Name
Quantity
0 (± 1) mol
Type
catalyst
Smiles
[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
product
Smiles
CC(C)(C#N)C=1C=C(C=C(C1)C(C)(C)C#N)CN2C=NC=N2

Source

Source
Open Reaction Database (ORD)
Description
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.
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