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molecular formula C20H20FKN6O5 B1684573 Raltegravir potassium CAS No. 871038-72-1

Raltegravir potassium

Cat. No. B1684573
M. Wt: 482.5 g/mol
InChI Key: IFUKBHBISRAZTF-UHFFFAOYSA-M
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Patent
US09163009B2

Procedure details

Hydrated crystalline form 2 is prepared by sonicating a mixture of raltegravir, KOH, acetone and trace amount of water whereas anhydrous crystalline form 3 is obtained by crystallization of amorphous raltegravir potassium from ethanol.
Quantity
0 (± 1) mol
Type
solvent
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
[CH3:1][C:2]1[O:6][C:5]([C:7]([NH:9][C:10]([C:13]2[N:19]([CH3:20])[C:17](=[O:18])[C:16]([OH:21])=[C:15]([C:22]([NH:24][CH2:25][C:26]3[CH:27]=[CH:28][C:29]([F:32])=[CH:30][CH:31]=3)=[O:23])[N:14]=2)([CH3:12])[CH3:11])=[O:8])=[N:4][N:3]=1.[OH-].[K+:34].CC(C)=O.O>C(O)C>[CH3:1][C:2]1[O:6][C:5]([C:7]([NH:9][C:10]([C:13]2[N:19]([CH3:20])[C:17](=[O:18])[C:16]([O-:21])=[C:15]([C:22]([NH:24][CH2:25][C:26]3[CH:27]=[CH:28][C:29]([F:32])=[CH:30][CH:31]=3)=[O:23])[N:14]=2)([CH3:12])[CH3:11])=[O:8])=[N:4][N:3]=1.[K+:34] |f:1.2,6.7|

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
C(C)O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC=3C=CC(=CC3)F
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
[OH-].[K+]
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
CC(=O)C
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
O

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
Hydrated crystalline form 2 is prepared
CUSTOM
Type
CUSTOM
Details
by sonicating

Outcomes

Product
Name
Type
product
Smiles
CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC=3C=CC(=CC3)F.[K+]

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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