Ont-093 - ≥99% , CAS No.216227-54-2

CAS: 216227-54-2 Cat. No.: O1041575 PubChem CID: 6450807

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.

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CCOCC=CC1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=C(C=C3)NC(C)C)C4=CC=C(C=C4)NC(C)C
• IUPAC Name: 4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-4-[4-(propan-2-ylamino)phenyl]-1H-imidazol-5-yl]-N-propan-2-ylaniline
• InChIKey: RSJCLODJSVZNQA-BQYQJAHWSA-N
• INCHI: 1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+
• Isómeros SMILES: CCOC/C=C/C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=C(C=C3)NC(C)C)C4=CC=C(C=C4)NC(C)C
• CAS alternativo: 216227-54-2
• PubChem CID: 6450807
• Términos de entrada MeSH: OC 144-093;OC-144-093;OC144-093;ONT-093;ontogen

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenylisopropylamines Styrenes Aniline and substituted anilines 2,4,5-trisubstituted imidazoles Secondary alkylarylamines Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylimidazole - 5-phenylimidazole - 4-phenylimidazole - Phenylisopropylamine - 2,4,5-trisubstituted-imidazole - Phenylalkylamine - Aniline or substituted anilines - Trisubstituted imidazole - Styrene - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Dialkyl ether - Ether - Azacycle - Secondary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: 494.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 494.305 Da
• Monoisotopic Mass: 494.305 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 658.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1