3-(Piperidin-4-yl)-1,3-benzoxazol-2(3H)-one--hydrogen chloride (1/1) , CAS No.162045-54-7

CAS: 162045-54-7 Cat. No.: P1049616 Molecular Weight: 254.71 EC Number: 981-513-5 PubChem CID: 71464179

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CNCCC1N2C3=CC=CC=C3OC2=O.Cl
• IUPAC Name: 3-piperidin-4-yl-1,3-benzoxazol-2-one;hydrochloride
• InChIKey: JIGZAUJELAUKGA-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O2.ClH/c15-12-14(9-5-7-13-8-6-9)10-3-1-2-4-11(10)16-12;/h1-4,9,13H,5-8H2;1H
• Isomeric SMILES: C1CNCCC1N2C3=CC=CC=C3OC2=O.Cl
• PubChem CID: 71464179
• Molecular Weight: 254.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Piperidines Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Piperidine - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrochloride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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: 254.710 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 254.082 Da
• Monoisotopic Mass: 254.082 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• 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: 2

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