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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 solution of Raltegravir potassium (˜2 g) in water was acidified with 2N HCl until pH 2 was obtained. The acidified solution was extracted with MTBE (600 ml). The organic extract was evaporated to dryness. Raltegravir free hydroxy (1.5 g) was obtained as a white powder.
Quantity
2 g
Type
reactant
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Name
Quantity
0 (± 1) mol
Type
solvent
Reaction Step Three

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]([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+].Cl>O>[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 |f:0.1|

Inputs

Step One
Name
Quantity
2 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.[K+]
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
Cl
Step Three
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
O

Conditions

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

Workups

CUSTOM
Type
CUSTOM
Details
was obtained
EXTRACTION
Type
EXTRACTION
Details
The acidified solution was extracted with MTBE (600 ml)
EXTRACTION
Type
EXTRACTION
Details
The organic extract
CUSTOM
Type
CUSTOM
Details
was evaporated to dryness

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
Measurements
Type Value Analysis
AMOUNT: MASS 1.5 g
YIELD: CALCULATEDPERCENTYIELD 81.4%

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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