Isoniazid-d4
カタログ番号 B563161
分子量: 141.166
InChIキー: QRXWMOHMRWLFEY-RHQRLBAQSA-N
注意: 研究専用です。人間または獣医用ではありません。
Patent
US07195769B2
Procedure details
Pass Pyrazinamide, Ethambutol Hydrochloride, Rifampicin and Lactose through a sieve and granulate with Starch Paste prepared in Purified Water. Pass the wet mass through multimill and dry the granules at 50–60° C. Pass the dried granules through sieve of mesh size 16. Pass Magnesium Stearate, Purified Talc and Sodium Starch Glycollate through sieve of mesh size 60 and mix with dried granules and isoniazid delayed release powder. Compress the blend into tablets.
Name
Lactose
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
Starch
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
N1[CH:6]=[CH:5][N:4]=[CH:3][C:2]=1[C:7](N)=O.CC[C@H](NCCN[C@H]([CH2:22][OH:23])CC)CO.Cl.CC1C2O[C@]3(C)OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(NC4C(/C=[N:61]/[N:62]5CCN(C)CC5)=C(O)C(C=2C3=O)=C(C=4O)C=1O)=O.OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O>O>[CH:6]1[C:7]([C:22]([NH:61][NH2:62])=[O:23])=[CH:2][CH:3]=[N:4][CH:5]=1 |f:1.2|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
N1=C(C=NC=C1)C(=O)N
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C2=C3C4=C1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C2O)C(=C3O)/C=N/N5CCN(CC5)C)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
|
|
Name
|
Lactose
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
OC1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO)[C@H](O1)CO
|
[Compound]
|
Name
|
Starch
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
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
|
Pass the wet mass through multimill and dry the granules at 50–60° C
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
Pass Magnesium Stearate, Purified Talc and Sodium Starch Glycollate through sieve of mesh size 60
|
ADDITION
|
Type
|
ADDITION
|
|
Details
|
mix with dried granules and isoniazid delayed release powder
|
Outcomes
Product
|
Name
|
|
|
Type
|
|
|
Smiles
|
C1=CN=CC=C1C(=O)NN
|
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
US07195769B2
Procedure details
Pass Pyrazinamide, Ethambutol Hydrochloride, Rifampicin and Lactose through a sieve and granulate with Starch Paste prepared in Purified Water. Pass the wet mass through multimill and dry the granules at 50–60° C. Pass the dried granules through sieve of mesh size 16. Pass Magnesium Stearate, Purified Talc and Sodium Starch Glycollate through sieve of mesh size 60 and mix with dried granules and isoniazid delayed release powder. Compress the blend into tablets.
Name
Lactose
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
Starch
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
N1[CH:6]=[CH:5][N:4]=[CH:3][C:2]=1[C:7](N)=O.CC[C@H](NCCN[C@H]([CH2:22][OH:23])CC)CO.Cl.CC1C2O[C@]3(C)OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(NC4C(/C=[N:61]/[N:62]5CCN(C)CC5)=C(O)C(C=2C3=O)=C(C=4O)C=1O)=O.OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O>O>[CH:6]1[C:7]([C:22]([NH:61][NH2:62])=[O:23])=[CH:2][CH:3]=[N:4][CH:5]=1 |f:1.2|
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
N1=C(C=NC=C1)C(=O)N
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
CC1=C(C2=C3C4=C1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C2O)C(=C3O)/C=N/N5CCN(CC5)C)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
|
|
Name
|
Lactose
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
OC1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@H](O2)CO)[C@H](O1)CO
|
[Compound]
|
Name
|
Starch
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
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
|
Pass the wet mass through multimill and dry the granules at 50–60° C
|
CUSTOM
|
Type
|
CUSTOM
|
|
Details
|
Pass Magnesium Stearate, Purified Talc and Sodium Starch Glycollate through sieve of mesh size 60
|
ADDITION
|
Type
|
ADDITION
|
|
Details
|
mix with dried granules and isoniazid delayed release powder
|
Outcomes
Product
|
Name
|
|
|
Type
|
|
|
Smiles
|
C1=CN=CC=C1C(=O)NN
|
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. |
