≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
CRS3123 (REP-3123) dihydrochloride, a fully synthetic antibacterial agent, potently inhibits methionyl-tRNA synthetase (MetRS) of Clostridioides difficile , inhibiting Clostridioides difficile toxin production and spore formation. CRS3123 dihydrochloride is an oral agent for the research of Clostridioides difficile infection (CDI).
Form:Solid
| Canonical Smiles | C1COC2=C(C1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br.Cl.Cl |
|---|---|
| IUPAC Name | 5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one;dihydrochloride |
| InChIKey | HZJABMYSJSDCBO-FMOMHUKBSA-N |
| INCHI | 1S/C19H19Br2N3O2S.2ClH/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19;;/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25);2*1H/t14-;;/m1../s1 |
| Isomeric SMILES | C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br.Cl.Cl |
| Alternate CAS | 1013915-99-5 |
| PubChem CID | 24762985 |
| Molecular Weight | 586.17 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzopyrans |
| Subclass | 1-benzopyrans |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzopyrans |
| Alternative Parents | Thienopyridines Alkyl aryl ethers Aminopyridines and derivatives Aralkylamines Aryl bromides Benzenoids Vinylogous amides Thiophenes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkylamines Hydrochlorides Organobromides Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-benzopyran - Thienopyridine - Alkyl aryl ether - Aminopyridine - Aralkylamine - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Thiophene - Vinylogous amide - Secondary aliphatic amine - Ether - Oxacycle - Secondary amine - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrochloride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. |
| External Descriptors | Not available |
| Molecular Weight | 586.200 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 584.908 Da |
| Monoisotopic Mass | 582.91 Da |
| Topological Polar Surface Area | 90.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 579.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
