2,5-Bis(4-diethylaminophenyl)-1,3,4-oxadiazole - ≥98% , CAS No.1679-98-7

CAS: 1679-98-7 Cat. No.: B121284 Molecular Weight: 364.49 Beilstein Registry Number: 569499 EC Number: 216-851-8

GRADE & PURITY ≥98%

Synonyms

AS-66975 | AKOS015838661 | EINECS 216-851-8 | 2,5-BIS(DIETHYLAMINO)PHENYL-1,3,4-OXADIAZOLE | 2,5-BIS(4/'-DIETHYLAMINOPHENYL)-1,3,4-OXADIAZOLE | 4-{5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl}-N,N-diethylaniline | D88746 | SCHEMBL131376 | Benzenamine,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-66975 | AKOS015838661 | EINECS 216-851-8 | 2, 5-BIS(DIETHYLAMINO)PHENYL-1, 3, 4-OXADIAZOLE | 2, 5-BIS(4/'-DIETHYLAMINOPHENYL)-1, 3, 4-OXADIAZOLE | 4-{5-[4-(diethylamino)phenyl]-1, 3, 4-oxadiazol-2-yl}-N, N-diethylaniline | D88746 | SCHEMBL131376 | Benzenamine,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)N(CC)CC
• IUPAC Name: 4-[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]-N,N-diethylaniline
• InChIKey: UZGVMZRBRRYLIP-UHFFFAOYSA-N
• INCHI: 1S/C22H28N4O/c1-5-25(6-2)19-13-9-17(10-14-19)21-23-24-22(27-21)18-11-15-20(16-12-18)26(7-3)8-4/h9-16H,5-8H2,1-4H3
• Isomeric SMILES: CCN(CC)C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=C(C=C3)N(CC)CC
• Molecular Weight: 364.49
• Beilstein: 569499
• Reaxy-Rn: 569499
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=569499&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: Aniline and substituted anilines Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic 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

Chemical and Physical Properties

• Melt Point(°C): 148-151°C
• Molecular Weight: 364.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 364.226 Da
• Monoisotopic Mass: 364.226 Da
• Topological Polar Surface Area: 45.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 373.000
• 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