WAY-324420 - 10mM in DMSO , CAS No.681838-50-6

CAS: 681838-50-6 Cat. No.: W425432 Fórmula: C₁₂H₁₂N₄O₂S Peso molecular: 276.32 PubChem CID: 2772538

CALIDAD & PUREZA 10mM in DMSO

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Mycobacterium tuberculosis shikimate kinase (MtSk) inhibitor

Especificaciones

Sinónimos

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

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Sonrisas canónicas

CC(C(=O)O)SC1=NN=C2N1C3=CC=CC=C3N2C

IUPAC Name

2-[(4-methyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid

InChIKey

GAHHAMPYRNHBBX-UHFFFAOYSA-N

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)

Isómeros SMILES

CC(C(=O)O)SC1=NN=C2N1C3=CC=CC=C3N2C

PubChem CID

2772538

Peso molecular

276.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 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