Dehydro-ZINC39395747 - ≥99% , CAS No.433248-87-4

CAS: 433248-87-4 Cat. No.: D1029407 Peso molecular: 291.400

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

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.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)N=C(O2)SCC3=CC(=O)NC(=S)N3
• IUPAC Name: 6-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: ZBZUSIRGXUAECB-UHFFFAOYSA-N
• INCHI: 1S/C12H9N3O2S2/c16-10-5-7(13-11(18)15-10)6-19-12-14-8-3-1-2-4-9(8)17-12/h1-5H,6H2,(H2,13,15,16,18)
• Peso molecular: 291.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: 2-Thiopyrimidines Alkylarylthioethers Pyrimidones Pyrimidinethiones Benzenoids Hydropyrimidines Vinylogous amides Heteroaromatic compounds Oxazoles Lactams Thioureas Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl thioether - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Alkylarylthioether - Pyrimidone - Hydropyrimidine - Pyrimidine - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Thioether - Sulfenyl compound - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: 291.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 291.014 Da
• Monoisotopic Mass: 291.014 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 427.000
• 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