1-((5-Phenyl-1,3-oxazol-2-yl)methyl)piperazine - ≥95% , CAS No.1094516-37-6

CAS: 1094516-37-6 Cat. No.: P966116 Molecular Weight: 243.300 EC Number: 979-417-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)CC2=NC=C(O2)C3=CC=CC=C3
• IUPAC Name: 5-phenyl-2-(piperazin-1-ylmethyl)-1,3-oxazole
• InChIKey: JDCCWCNNHAYIDF-UHFFFAOYSA-N
• INCHI: 1S/C14H17N3O/c1-2-4-12(5-3-1)13-10-16-14(18-13)11-17-8-6-15-7-9-17/h1-5,10,15H,6-9,11H2
• Molecular Weight: 243.300

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: N-alkylpiperazines Aralkylamines 2,5-disubstituted oxazoles Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,3-oxazole - 2,5-disubstituted 1,3-oxazole - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Oxacycle - Secondary aliphatic amine - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - 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: 243.300 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.137 Da
• Monoisotopic Mass: 243.137 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 249.000
• 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