(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methylamine - ≥95% , CAS No.132451-28-6

CAS: 132451-28-6 Cat. No.: M1364617 Molecular Weight: 188.23 EC Number: 805-976-9 PubChem CID: 15616431

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(N=C(O1)C2=CC=CC=C2)CN
• IUPAC Name: (5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
• InChIKey: LEKZZMAVLLJSNA-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O/c1-8-10(7-12)13-11(14-8)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
• Isomeric SMILES: CC1=C(N=C(O1)C2=CC=CC=C2)CN
• PubChem CID: 15616431
• Molecular Weight: 188.23

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 Aralkylamines Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,4,5-trisubstituted 1,3-oxazole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - 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: 188.230 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 188.095 Da
• Monoisotopic Mass: 188.095 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 180.000
• 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