[5-(4-Chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methanamine - ≥95% , CAS No.1226210-63-4

CAS: 1226210-63-4 Cat. No.: C957014 Molecular Weight: 222.67 EC Number: 897-658-1 PubChem CID: 71683764

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(OC(=N1)CN)C2=CC=C(C=C2)Cl
• IUPAC Name: [5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]methanamine
• InChIKey: UKQPXMCCYSGFEO-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClN2O/c1-7-11(15-10(6-13)14-7)8-2-4-9(12)5-3-8/h2-5H,6,13H2,1H3
• Isomeric SMILES: CC1=C(OC(=N1)CN)C2=CC=C(C=C2)Cl
• PubChem CID: 71683764
• Molecular Weight: 222.67

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 Chlorobenzenes Aralkylamines Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organochlorides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,4,5-trisubstituted 1,3-oxazole - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organochloride - Organohalogen compound - Primary aliphatic amine - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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: 222.670 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 222.056 Da
• Monoisotopic Mass: 222.056 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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