5-Amino-2-phenyl-1,3-oxazole-4-carbonitrile - ≥97% , CAS No.5098-18-0

CAS: 5098-18-0 Cat. No.: A1341501 Molecular Weight: 185.18

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC(=C(O2)N)C#N
• IUPAC Name: 5-amino-2-phenyl-1,3-oxazole-4-carbonitrile
• InChIKey: LLECGNZOODXJLY-UHFFFAOYSA-N
• INCHI: 1S/C10H7N3O/c11-6-8-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-5H,12H2
• Molecular Weight: 185.18

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: 2,4,5-trisubstituted oxazoles Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,4,5-trisubstituted 1,3-oxazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 185.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 185.059 Da
• Monoisotopic Mass: 185.059 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 14
• 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