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

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric 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
• Alternate CAS: 216227-54-2
• PubChem CID: 6450807
• MeSH Entry Terms: OC 144-093;OC-144-093;OC144-093;ONT-093;ontogen

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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