(S)-(+)-Ibuprofen
Numéro de catalogue B1670340
Key on ui cas rn:
51146-56-6
Poids moléculaire: 206.28 g/mol
Clé InChI: HEFNNWSXXWATRW-JTQLQIEISA-N
Attention: Uniquement pour un usage de recherche. Non destiné à un usage humain ou vétérinaire.
Patent
US05527832
Procedure details
Three grams of flurbiprofen and 30 g of poloxamer 237 were heated at 110° C. for 10 minutes to obtain a liquified mixture and cooled to 60° C. Into this mixture, 5 g of polyethylene glycol 300, 10 g of ethanol and 52 g of pH 4 buffer solution were added at 60° C. to obtain an ibuprofen gel.
[Compound]
Name
poloxamer 237
Quantity
30 g
Type
reactant
Reaction Step One
[Compound]
Name
polyethylene glycol 300
Quantity
5 g
Type
reactant
Reaction Step Two
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][CH:2]([C:16]([OH:18])=[O:17])[C:3]1[CH:4]=[CH:5][C:6]([C:10]2[CH:11]=[CH:12]C=CC=2)=[C:7](F)[CH:8]=1.[CH2:19](O)C>>[OH:18][C:16]([CH:2]([C:3]1[CH:8]=[CH:7][C:6]([CH2:10][CH:11]([CH3:12])[CH3:19])=[CH:5][CH:4]=1)[CH3:1])=[O:17]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC(C=1C=CC(=C(C1)F)C=2C=CC=CC2)C(=O)O
|
[Compound]
|
Name
|
poloxamer 237
|
|
Quantity
|
30 g
|
|
Type
|
reactant
|
|
Smiles
|
|
Step Two
[Compound]
|
Name
|
polyethylene glycol 300
|
|
Quantity
|
5 g
|
|
Type
|
reactant
|
|
Smiles
|
|
[Compound]
|
Name
|
buffer solution
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
10 g
|
|
Type
|
reactant
|
|
Smiles
|
C(C)O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
60 °C
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
to obtain a liquified mixture
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
OC(=O)C(C)C1=CC=C(CC(C)C)C=C1
|
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. |
Patent
US05527832
Procedure details
Three grams of flurbiprofen and 30 g of poloxamer 237 were heated at 110° C. for 10 minutes to obtain a liquified mixture and cooled to 60° C. Into this mixture, 5 g of polyethylene glycol 300, 10 g of ethanol and 52 g of pH 4 buffer solution were added at 60° C. to obtain an ibuprofen gel.
[Compound]
Name
poloxamer 237
Quantity
30 g
Type
reactant
Reaction Step One
[Compound]
Name
polyethylene glycol 300
Quantity
5 g
Type
reactant
Reaction Step Two
Identifiers
|
REACTION_CXSMILES
|
[CH3:1][CH:2]([C:16]([OH:18])=[O:17])[C:3]1[CH:4]=[CH:5][C:6]([C:10]2[CH:11]=[CH:12]C=CC=2)=[C:7](F)[CH:8]=1.[CH2:19](O)C>>[OH:18][C:16]([CH:2]([C:3]1[CH:8]=[CH:7][C:6]([CH2:10][CH:11]([CH3:12])[CH3:19])=[CH:5][CH:4]=1)[CH3:1])=[O:17]
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC(C=1C=CC(=C(C1)F)C=2C=CC=CC2)C(=O)O
|
[Compound]
|
Name
|
poloxamer 237
|
|
Quantity
|
30 g
|
|
Type
|
reactant
|
|
Smiles
|
|
Step Two
[Compound]
|
Name
|
polyethylene glycol 300
|
|
Quantity
|
5 g
|
|
Type
|
reactant
|
|
Smiles
|
|
[Compound]
|
Name
|
buffer solution
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
10 g
|
|
Type
|
reactant
|
|
Smiles
|
C(C)O
|
Conditions
Temperature
|
Control Type
|
UNSPECIFIED
|
|
Setpoint
|
60 °C
|
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Workups
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
to obtain a liquified mixture
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
OC(=O)C(C)C1=CC=C(CC(C)C)C=C1
|
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. |
