(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine - ≥98% , CAS No.90564-77-5

CAS: 90564-77-5 Cat. No.: A709363 Molecular Weight: 175.19 EC Number: 692-420-1 PubChem CID: 4894507

GRADE & PURITY ≥98%

Synonyms

5-(Aminomethyl)-3-phenyl-1,2,4-oxadiazole | 1-(3-phenyl-1,2,4-oxadiazol-5-yl)methanamine

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

5-(Aminomethyl)-3-phenyl-1, 2, 4-oxadiazole | 1-(3-phenyl-1, 2, 4-oxadiazol-5-yl)methanamine

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, 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

• Canonical Smiles: C1=CC=C(C=C1)C2=NOC(=N2)CN
• IUPAC Name: (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine
• InChIKey: QFBMJBDECSEYCZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6,10H2
• Isomeric SMILES: C1=CC=C(C=C1)C2=NOC(=N2)CN
• PubChem CID: 4894507
• Molecular Weight: 175.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Aralkylamines Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Amine - Hydrocarbon derivative - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole 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: 175.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 175.075 Da
• Monoisotopic Mass: 175.075 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 159.000
• 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