(4R,4'R)-2,2'-(4,6-Dibenzofurandiyl)bis[4,5-dihydro-4-phenyloxazole] - ≥95% , CAS No.195433-00-2

CAS: 195433-00-2 Cat. No.: R281579 Molecular Weight: 458.5 PubChem CID: 10504079

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504765507
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765507
• Canonical Smiles: C1C(N=C(O1)C2=CC=CC3=C2OC4=C3C=CC=C4C5=NC(CO5)C6=CC=CC=C6)C7=CC=CC=C7
• IUPAC Name: (4R)-4-phenyl-2-[6-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]dibenzofuran-4-yl]-4,5-dihydro-1,3-oxazole
• InChIKey: YNAUPJHAAOZVLV-UIOOFZCWSA-N
• INCHI: 1S/C30H22N2O3/c1-3-9-19(10-4-1)25-17-33-29(31-25)23-15-7-13-21-22-14-8-16-24(28(22)35-27(21)23)30-32-26(18-34-30)20-11-5-2-6-12-20/h1-16,25-26H,17-18H2/t25-,26-/m0/s1
• Isomeric SMILES: C1[C@H](N=C(O1)C2=CC=CC3=C2OC4=C3C=CC=C4C5=N[C@@H](CO5)C6=CC=CC=C6)C7=CC=CC=C7
• PubChem CID: 10504079
• Molecular Weight: 458.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: Benzene and substituted derivatives Oxazolines Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - Monocyclic benzene moiety - Benzenoid - Furan - Oxazoline - Heteroaromatic compound - Oxacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
• 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

• Specific Rotation[α]: +50.75 °, (c=1.07 in chloroform)
• Boil Point(°C): 684.8 +/- 55.0 °C
• Melt Point(°C): 125-126 °C
• Molecular Weight: 458.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 458.163 Da
• Monoisotopic Mass: 458.163 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 748.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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