Welcome to the BenchChem Online Store!
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.
In Stock
  • Click on QUICK INQUIRY to receive a quote from our team of experts.
  • With the quality product at a COMPETITIVE price, you can focus more on your research.
Patent
US08722722B2

Procedure details

A vial (20 ml) was charged with Raltegravir free hydroxy (0.25 g) and pentanol (2 mL) to form a solution. KOH 85% (38 mg) was added at room temperature, forming a solution. This solution was stirred for 3 hours. The product precipitated and was isolated by centrifuge filtration. The isolated product was dried in a vacuum oven at 40° C. for 5 h to obtain Raltegravir potassium crystalline Form XIII.
Quantity
0.25 g
Type
reactant
Reaction Step One
Quantity
2 mL
Type
reactant
Reaction Step One
Name
Quantity
38 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.C(O)CCCC.[OH-].[K+:40]>>[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+:40] |f:2.3,4.5|

Inputs

Step One
Name
Quantity
0.25 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
2 mL
Type
reactant
Smiles
C(CCCC)O
Step Two
Name
Quantity
38 mg
Type
reactant
Smiles
[OH-].[K+]

Conditions

Stirring
Type
CUSTOM
Details
This solution was stirred for 3 hours
Rate
UNSPECIFIED
RPM
0
Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
to form a solution
CUSTOM
Type
CUSTOM
Details
forming a solution
CUSTOM
Type
CUSTOM
Details
The product precipitated
CUSTOM
Type
CUSTOM
Details
was isolated by centrifuge filtration
CUSTOM
Type
CUSTOM
Details
The isolated product was dried in a vacuum oven at 40° C. for 5 h
Duration
5 h

Outcomes

Product
Details
Reaction Time
3 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.
© Copyright 2024 BenchChem. All Rights Reserved.