(4-Benzylpiperazin-1-yl)(5-nitrofuran-2-yl)methanone , CAS No.69147-13-3

CAS: 69147-13-3 Cat. No.: B1334338 Peso molecular: 315.32

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=C(O3)[N+](=O)[O-]
• IUPAC Name: (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone
• InChIKey: WJQLRFJWYFRPHO-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O4/c20-16(14-6-7-15(23-14)19(21)22)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-7H,8-12H2
• Peso molecular: 315.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: 2-heteroaryl carboxamides Phenylmethylamines Benzylamines Furoic acid and derivatives Nitroaromatic compounds Aralkylamines N-alkylpiperazines Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Benzylamine - Furoic acid or derivatives - Nitroaromatic compound - 2-nitrofuran - Phenylmethylamine - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Organic nitro compound - Carboxamide group - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears a nitro 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: 315.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 315.122 Da
• Monoisotopic Mass: 315.122 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 426.000
• 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