5-Tert-butyl-2-piperazin-1-yl-1,3-benzoxazole - ≥98% , CAS No.1158487-44-5

CAS: 1158487-44-5 Cat. No.: T1345075 Número EC: 891-920-9 PubChem CID: 44118450

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC2=C(C=C1)OC(=N2)N3CCNCC3.Cl
• IUPAC Name: 5-tert-butyl-2-piperazin-1-yl-1,3-benzoxazole;hydrochloride
• InChIKey: YDURRBZMWUUCTA-UHFFFAOYSA-N
• INCHI: 1S/C15H21N3O.ClH/c1-15(2,3)11-4-5-13-12(10-11)17-14(19-13)18-8-6-16-7-9-18;/h4-5,10,16H,6-9H2,1-3H3;1H
• Isómeros SMILES: CC(C)(C)C1=CC2=C(C=C1)OC(=N2)N3CCNCC3.Cl
• PubChem CID: 44118450

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylpiperazines
• Alternative Parents: Benzoxazoles Dialkylarylamines Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzoxazole - Dialkylarylamine - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Tertiary amine - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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

Propiedades químicas y físicas

• Peso molecular: 259.350 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 259.168 Da
• Monoisotopic Mass: 259.168 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 309.000
• 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