3-Nitro-2-piperazin-1-ylbenzoic acid - ≥95% , CAS No.374063-89-5

CAS: 374063-89-5 Cat. No.: N1032036 Molecular Weight: 251.240 EC Number: 630-001-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-nitro-2-piperazin-1-ylbenzoic acid
• InChIKey: BFBIXTPJJSLRIX-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O4/c15-11(16)8-2-1-3-9(14(17)18)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2,(H,15,16)
• Molecular Weight: 251.240

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Vinylogous amides Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzoate - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Amino acid or derivatives - Organic nitro compound - Amino acid - Tertiary amine - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Secondary amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic zwitterion - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 251.240 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 251.091 Da
• Monoisotopic Mass: 251.091 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• 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