4-(Piperazin-1-yl)benzo[d]oxazole - ≥95% , CAS No.105684-82-0

CAS: 105684-82-0 Cat. No.: P1035220 Molecular Weight: 203.24 PubChem CID: 70700592

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C3C(=CC=C2)OC=N3
• IUPAC Name: 4-piperazin-1-yl-1,3-benzoxazole
• InChIKey: ABQLIOHPHGHDFE-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O/c1-2-9(14-6-4-12-5-7-14)11-10(3-1)15-8-13-11/h1-3,8,12H,4-7H2
• Isomeric SMILES: C1CN(CCN1)C2=C3C(=CC=C2)OC=N3
• PubChem CID: 70700592
• Molecular Weight: 203.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-arylpiperazine - Benzoxazole - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Tertiary amine - Secondary aliphatic amine - Secondary amine - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 203.106 Da
• Monoisotopic Mass: 203.106 Da
• Topological Polar Surface Area: 41.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 218.000
• 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