1,3,4-Oxadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)- - ≥97% , CAS No.80987-71-9

CAS: 80987-71-9 Cat. No.: O1064917 EC Number: 989-787-8 PubChem CID: 3067251

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)N
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-amine
• InChIKey: RDYBBDXAHGPAOB-UHFFFAOYSA-N
• INCHI: 1S/C9H7N3O3/c10-9-12-11-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C3=NN=C(O3)N
• PubChem CID: 3067251

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Primary aromatic amines Benzenoids Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Primary aromatic amine - Benzenoid - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Acetal - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 205.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 205.049 Da
• Monoisotopic Mass: 205.049 Da
• Topological Polar Surface Area: 83.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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