2-(Piperazin-1-yl)benzoic acid - ≥95% , CAS No.446831-27-2

CAS: 446831-27-2 Cat. No.: P700402 Molecular Weight: 206.25 EC Number: 673-695-7 PubChem CID: 2760432

GRADE & PURITY ≥95%

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=CC=CC=C2C(=O)O
• IUPAC Name: 2-piperazin-1-ylbenzoic acid
• InChIKey: ZYLZQIMSYNAILC-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2/c14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
• Isomeric SMILES: C1CN(CCN1)C2=CC=CC=C2C(=O)O
• PubChem CID: 2760432
• Molecular Weight: 206.25

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 Aminobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Vinylogous amides Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Amino acid - Tertiary amine - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen 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: 206.240 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.106 Da
• Monoisotopic Mass: 206.106 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 227.000
• 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