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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
Attention: For research use only. Not for human or veterinary use.
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Patent
US08722722B2

Procedure details

A vial (20 ml) equipped with a magnetic stirrer was charged with Raltegravir free (250 mg) and toluene (2.5 mL). A clear solution was obtained. KOH 30% (80 μL) was added at room temperature and the reaction was stirred for five hours. A solid precipitate formed and was separated by filtration. The product was dried in a vacuum oven at 45° C. for overnight to obtain Raltegravir potassium Form XIV.
Quantity
250 mg
Type
reactant
Reaction Step One
Quantity
2.5 mL
Type
solvent
Reaction Step One
Name
Quantity
80 μL
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]>C1(C)C=CC=CC=1>[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
250 mg
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
2.5 mL
Type
solvent
Smiles
C1(=CC=CC=C1)C
Step Two
Name
Quantity
80 μL
Type
reactant
Smiles
[OH-].[K+]

Conditions

Stirring
Type
CUSTOM
Details
the reaction was stirred for five hours
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
A vial (20 ml) equipped with a magnetic stirrer
CUSTOM
Type
CUSTOM
Details
A clear solution was obtained
CUSTOM
Type
CUSTOM
Details
A solid precipitate formed
CUSTOM
Type
CUSTOM
Details
was separated by filtration
CUSTOM
Type
CUSTOM
Details
The product was dried in a vacuum oven at 45° C. for overnight
Duration
8 (± 8) h

Outcomes

Product
Details
Reaction Time
5 h
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+]
Name
Type
product
Smiles

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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