Raltegravir potassium
货号 B1684573
分子量: 482.5 g/mol
InChI 键: IFUKBHBISRAZTF-UHFFFAOYSA-M
注意: 仅供研究使用。不适用于人类或兽医用途。
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.
Name
Identifiers
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REACTION_CXSMILES
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[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|
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Inputs
Step One
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Name
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|
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Quantity
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2 g
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Type
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reactant
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Smiles
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CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC=3C=CC(=CC3)F.[K+]
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Step Two
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Name
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Quantity
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0 (± 1) mol
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Type
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reactant
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Smiles
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Cl
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Step Three
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Name
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|
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Quantity
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0 (± 1) mol
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Type
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solvent
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Smiles
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O
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Conditions
Other
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Conditions are dynamic
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1
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Details
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See reaction.notes.procedure_details.
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Workups
CUSTOM
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Type
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CUSTOM
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Details
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was obtained
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EXTRACTION
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Type
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EXTRACTION
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Details
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The acidified solution was extracted with MTBE (600 ml)
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EXTRACTION
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Type
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EXTRACTION
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Details
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The organic extract
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CUSTOM
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Type
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CUSTOM
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Details
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was evaporated to dryness
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Outcomes
Product
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Name
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|
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Type
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product
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Smiles
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CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC=3C=CC(=CC3)F
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Measurements
| Type | Value | Analysis |
|---|---|---|
| AMOUNT: MASS | 1.5 g | |
| YIELD: CALCULATEDPERCENTYIELD | 81.4% |
Source
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Source
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Open Reaction Database (ORD) |
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Description
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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. |
