2,6-dichlorobenzyl 1-methyl-1H-tetraazol-5-yl sulfide - ≥98% , CAS No.300809-10-3

CAS: 300809-10-3 Cat. No.: W418192 Peso molecular: 275.16 PubChem CID: 791173

GRADE & PURITY ≥98%

Synonyms

2,6-dichlorobenzyl 1-methyl-1H-tetraazol-5-yl sulfide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Mycobacterium tuberculosis shikimate kinase inhibitors

Specifications

Sinónimos

2, 6-dichlorobenzyl 1-methyl-1H-tetraazol-5-yl sulfide

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥98%

Propiedades del producto

• ALogP: 3.136
• Enlace rotable: 3

Nombres e identificadores

• Pubchem Sid: 504760161
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760161
• Sonrisas canónicas: CN1C(=NN=N1)SCC2=C(C=CC=C2Cl)Cl
• IUPAC Name: 5-[(2,6-dichlorophenyl)methylsulfanyl]-1-methyltetrazole
• InChIKey: AMQOBBXRFDBQIJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2N4S/c1-15-9(12-13-14-15)16-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
• Isómeros SMILES: CN1C(=NN=N1)SCC2=C(C=CC=C2Cl)Cl
• PubChem CID: 791173
• Peso molecular: 275.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Alkylarylthioethers Aryl chlorides Tetrazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - 1,3-dichlorobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Tetrazole - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 275.160 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 273.985 Da
• Monoisotopic Mass: 273.985 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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