4-(4-Benzylpiperazin-1-yl)-3-nitrobenzoic acid - ≥95% , CAS No.312921-86-1

CAS: 312921-86-1 Cat. No.: B935926 Peso molecular: 341.400

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC=CC=C2)C3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-(4-benzylpiperazin-1-yl)-3-nitrobenzoic acid
• InChIKey: REFSVKKOJWQTOU-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O4/c22-18(23)15-6-7-16(17(12-15)21(24)25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
• Peso molecular: 341.400

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Benzylamines Dialkylarylamines Phenylmethylamines Nitroaromatic compounds N-alkylpiperazines Aralkylamines Amino acids Trialkylamines Azacyclic compounds Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organooxygen compounds Organic zwitterions Organic oxides Organic salts
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Nitrobenzene - Benzoic acid - Aniline or substituted anilines - Dialkylarylamine - Nitroaromatic compound - Phenylmethylamine - Benzylamine - Benzoyl - Tertiary aliphatic/aromatic amine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Amino acid - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organooxygen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 341.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 341.138 Da
• Monoisotopic Mass: 341.138 Da
• Topological Polar Surface Area: 89.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 467.000
• 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