1-(2,5-Dimethylfuran-3-carbonyl)piperazine - ≥98% , CAS No.953743-83-4

CAS: 953743-83-4 Cat. No.: D1000152 Molecular Weight: 208.260 EC Number: 867-316-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(O1)C)C(=O)N2CCNCC2
• IUPAC Name: (2,5-dimethylfuran-3-yl)-piperazin-1-ylmethanone
• InChIKey: YQWMOQGTIGAWIU-UHFFFAOYSA-N
• INCHI: 1S/C11H16N2O2/c1-8-7-10(9(2)15-8)11(14)13-5-3-12-4-6-13/h7,12H,3-6H2,1-2H3
• Molecular Weight: 208.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furan-3-carboxylic acid and derivatives
• Alternative Parents: Furancarboxamides Piperazines N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid or derivatives - Furancarboxamide - Piperazine - N-acyl-amine - 1,4-diazinane - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furan-3-carboxylic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof at the ring 3-position.
• 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: 208.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 208.121 Da
• Monoisotopic Mass: 208.121 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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