Croconazole , CAS No.77175-51-0

CAS: 77175-51-0 Cat. No.: C1369060 PubChem CID: 2880

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Nombres e identificadores

• Sonrisas canónicas: C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3
• IUPAC Name: 1-[1-[2-[(3-chlorophenyl)methoxy]phenyl]ethenyl]imidazole
• InChIKey: WHPAGCJNPTUGGD-UHFFFAOYSA-N
• INCHI: 1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2
• Isómeros SMILES: C=C(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)N3C=CN=C3
• CAS alternativo: 77175-51-0,77174-66-4 (hydrochloride)
• PubChem CID: 2880
• Términos de entrada MeSH: 1-(1-(2-((3-chlorobenzyl)oxy)phenyl)vinyl)-1H-imidazole;cloconazole;croconazole;croconazole hydrochloride

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Styrenes Phenoxy compounds Chlorobenzenes Alkyl aryl ethers N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Styrene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Azacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: aromatic ether - conazole antifungal drug - imidazole antifungal drug - monochlorobenzenes

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: 310.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 310.087 Da
• Monoisotopic Mass: 310.087 Da
• Topological Polar Surface Area: 27.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 376.000
• 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