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· · COA & SDS available for every product · Same-day shipping on in-stock items CRS3123 - Moligand™ , Methionine--tRNA ligase inhibitor, CAS No.1013915-71-3, Methionine--tRNA ligase inhibitor
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. Synonyms
5-[(3-{[(4R)-6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6H)-one | 5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one | CID 16744283 | 2P987FW4E8 | CRS3123 | CRS-
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
5-[(3-{[(4R)-6, 8-dibromo-3, 4-dihydro-2H-1-benzopyran-4-yl]amino}propyl)amino]thieno[3, 2-b]pyridin-7(6H)-one | 5-[3-[[(4R)-6, 8-dibromo-3, 4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3, 2-b]pyridin-7-one | CID 16744283 | 2P987FW4E8 | CRS3123 | CRS-
Specifications & Purity
Moligand™
Mechanism of action
Methionine--tRNA ligase inhibitor
Product Properties Names and Identifiers Canonical Smiles Brc1cc(Br)c2c(c1)[C@H](NCCCNc1cc(=O)c3c([nH]1)ccs3)CCO2 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 InChIKey NNTYBKTXMKBRFA-CQSZACIVSA-N INCHI 1S/C19H19Br2N3O2S/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)/t14-/m1/s1 Isomeric SMILES C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br PubChem CID 16744283 Molecular Weight 513.2
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Benzopyrans Subclass 1-benzopyrans Intermediate Tree Nodes Not available Direct Parent 1-benzopyrans Alternative Parents Thienopyridines Secondary alkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Aralkylamines Aryl bromides Benzenoids Vinylogous amides Thiophenes Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkylamines Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organobromides Molecular Framework Aromatic heteropolycyclic compounds Substituents 1-benzopyran - Thienopyridine - Alkyl aryl ether - Aminopyridine - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Thiophene - Secondary aliphatic amine - Ether - Oxacycle - Secondary amine - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - 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 Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 513.200 g/mol XLogP3 4.700 Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 6 Exact Mass 512.954 Da Monoisotopic Mass 510.956 Da Topological Polar Surface Area 90.600 Ų Heavy Atom Count 27 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 1
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