1-N-Boc-4-(3-Carboxy-4-nitrophenyl)piperazine - ≥95% , CAS No.183622-36-8

CAS: 183622-36-8 Cat. No.: N726294 Peso molecular: 351.35 PubChem CID: 11792233

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: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-nitrobenzoic acid
• InChIKey: UURLRAAZXIBLIQ-UHFFFAOYSA-N
• INCHI: 1S/C16H21N3O6/c1-16(2,3)25-15(22)18-8-6-17(7-9-18)11-4-5-13(19(23)24)12(10-11)14(20)21/h4-5,10H,6-9H2,1-3H3,(H,20,21)
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
• PubChem CID: 11792233
• Peso molecular: 351.35

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: Nitrobenzoic acids and derivatives N-arylpiperazines Aminobenzoic acids Piperazine carboxylic acids Nitrobenzenes Benzoic acids Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines Benzoyl derivatives Carbamate esters Amino acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Piperazine-1-carboxylic acid - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - Carbamic acid ester - Amino acid or derivatives - C-nitro compound - Amino acid - Organic nitro compound - Tertiary 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 - Amine - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen 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: 351.350 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 351.143 Da
• Monoisotopic Mass: 351.143 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 519.000
• 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