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WAY-324420 - 10mM in DMSO, high purity , CAS No.681838-50-6
Basic Description
Synonyms
681838-50-6 | 2-[(9-Methyl-9H-[1,2,4]triazolo[4,3-a]-benzimidazol-3-yl)thio]propanoic acid | 2-((9-Methyl-9H-benzo[4,5]imidazo[2,1-c][1,2,4]triazol-3-yl)thio)propanoic acid | 2-[(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid | 2-[(9-met
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Mycobacterium tuberculosis shikimate kinase (MtSk) inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzimidazoles
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzimidazoles
Alternative Parents
Alkylarylthioethers N-substituted imidazoles Benzenoids Triazoles Heteroaromatic compounds Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzimidazole - Aryl thioether - Alkylarylthioether - N-substituted imidazole - Benzenoid - Azole - Imidazole - 1,2,4-triazole - Heteroaromatic compound - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
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.
Names and Identifiers
IUPAC Name
2-[(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
INCHI
InChI=1S/C12H12N4O2S/c1-7(10(17)18)19-12-14-13-11-15(2)8-5-3-4-6-9(8)16(11)12/h3-7H,1-2H3,(H,17,18)
InChIKey
GAHHAMPYRNHBBX-UHFFFAOYSA-N
Smiles
CC(C(=O)O)SC1=NN=C2N1C3=CC=CC=C3N2C
Isomeric SMILES
CC(C(=O)O)SC1=NN=C2N1C3=CC=CC=C3N2C
PubChem CID
2772538
Molecular Weight
276.32
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
276.320 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
276.068 Da
Monoisotopic Mass
276.068 Da
Topological Polar Surface Area
97.700 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
370.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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