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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
US08722722B2

Procedure details

A vial (20 ml) was charged with Raltegravir free hydroxy (0.5 g) and acetonitrile (7.5 mL) to obtain a solution. KOH 85% (75.6 mg) was added to the solution at room temperature. The solution was then sonicated for 40 minutes. The product was isolated by vacuum filtration to provide Raltegravir potassium Form X.
Quantity
0.5 g
Type
reactant
Reaction Step One
Quantity
7.5 mL
Type
solvent
Reaction Step One
Name
Quantity
75.6 mg
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]>C(#N)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:1.2,4.5|

Inputs

Step One
Name
Quantity
0.5 g
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
7.5 mL
Type
solvent
Smiles
C(C)#N
Step Two
Name
Quantity
75.6 mg
Type
reactant
Smiles
[OH-].[K+]

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
to obtain a solution
CUSTOM
Type
CUSTOM
Details
The solution was then sonicated for 40 minutes
Duration
40 min
CUSTOM
Type
CUSTOM
Details
The product was isolated by vacuum filtration

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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