Details
| Stereochemistry | ACHIRAL |
| Molecular Formula | C21H22Cl2N2O3.ClH |
| Molecular Weight | 457.778 |
| Optical Activity | NONE |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
Cl.CC(C)OC1=CC=C(C=C1C(C)=O)C(=O)NC2=C(Cl)C3=C(CCNC3)C(Cl)=C2
InChI
InChIKey=ZPPZETVPCOBTOR-UHFFFAOYSA-N
InChI=1S/C21H22Cl2N2O3.ClH/c1-11(2)28-19-5-4-13(8-15(19)12(3)26)21(27)25-18-9-17(22)14-6-7-24-10-16(14)20(18)23;/h4-5,8-9,11,24H,6-7,10H2,1-3H3,(H,25,27);1H
| Molecular Formula | C21H22Cl2N2O3 |
| Molecular Weight | 421.317 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| Molecular Formula | ClH |
| Molecular Weight | 36.461 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Sat Dec 16 11:35:50 GMT 2023
by
admin
on
Sat Dec 16 11:35:50 GMT 2023
|
| Record UNII |
FF38DK5DRB
|
| Record Status |
Validated (UNII)
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| Record Version |
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162368383
Created by
admin on Sat Dec 16 11:35:50 GMT 2023 , Edited by admin on Sat Dec 16 11:35:50 GMT 2023
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FF38DK5DRB
Created by
admin on Sat Dec 16 11:35:50 GMT 2023 , Edited by admin on Sat Dec 16 11:35:50 GMT 2023
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1198775-31-3
Created by
admin on Sat Dec 16 11:35:50 GMT 2023 , Edited by admin on Sat Dec 16 11:35:50 GMT 2023
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PRIMARY |
| Related Record | Type | Details | ||
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PARENT -> SALT/SOLVATE |
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| Related Record | Type | Details | ||
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ACTIVE MOIETY |
SB-406725A is an anticonvulsant lead for the treatment of epilepsy, migraine, and neuropathic pain. Major challenges in the large-scale synthesis of SB-406725A centered on the nitration of isoquinoline C and the selective reduction of the nitro group and the heterocyclic ring in D without simultaneous dechlorination.
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ACTIVE MOIETY |
Chemical synthesis of compound. SB-406725 was then converted to the HCl salt SB-406725A . This process has been successfully demonstrated on a pilot-plant scale to prepare ~30 kg of SB-406725A.
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