1-(Oxetan-3-yl)piperazine oxalate , CAS No.1523571-19-8

CAS: 1523571-19-8 Cat. No.: O167480 Peso molecular: 374.43 PubChem CID: 91663935

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)C2COC2.C1CN(CCN1)C2COC2.C(=O)(C(=O)O)O
• IUPAC Name: oxalic acid;1-(oxetan-3-yl)piperazine
• InChIKey: DOJSJNFGIBAYPU-UHFFFAOYSA-N
• INCHI: 1S/2C7H14N2O.C2H2O4/c2*1-3-9(4-2-8-1)7-5-10-6-7;3-1(4)2(5)6/h2*7-8H,1-6H2;(H,3,4)(H,5,6)
• Isómeros SMILES: C1CN(CCN1)C2COC2.C1CN(CCN1)C2COC2.C(=O)(C(=O)O)O
• PubChem CID: 91663935
• Peso molecular: 374.43

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-alkylpiperazines
• Alternative Parents: Dicarboxylic acids and derivatives Trialkylamines Oxetanes Oxacyclic compounds Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: N-alkylpiperazine - Dicarboxylic acid or derivatives - Oxetane - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Azacycle - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl 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: 374.430 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 374.217 Da
• Monoisotopic Mass: 374.217 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 180.000
• 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: 3

XLogP3