1,3-Bis(benzo[d]oxazol-2-yl)benzene - ≥98% , CAS No.59049-84-2

CAS: 59049-84-2 Cat. No.: B589586 Molecular Weight: 312.33

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760113
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760113
• Canonical Smiles: C1=CC=C2C(=C1)N=C(O2)C3=CC(=CC=C3)C4=NC5=CC=CC=C5O4
• IUPAC Name: 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
• InChIKey: RYDGJSHONGAQOS-UHFFFAOYSA-N
• INCHI: 1S/C20H12N2O2/c1-3-10-17-15(8-1)21-19(23-17)13-6-5-7-14(12-13)20-22-16-9-2-4-11-18(16)24-20/h1-12H
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(O2)C3=CC(=CC=C3)C4=NC5=CC=CC=C5O4
• Molecular Weight: 312.33
• Reaxy-Rn: 557419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=557419&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyl-1,3-oxazoles
• Alternative Parents: Benzoxazoles Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,3-oxazole - Benzoxazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 312.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 312.09 Da
• Monoisotopic Mass: 312.09 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 407.000
• 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