2-(Piperazin-1-yl)isonicotinic acid - ≥98% , CAS No.914637-26-6

CAS: 914637-26-6 Cat. No.: I731584 Peso molecular: 207.23 PubChem CID: 26967249

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1)C2=NC=CC(=C2)C(=O)O
• IUPAC Name: 2-piperazin-1-ylpyridine-4-carboxylic acid
• InChIKey: RVLCNVLCYNCBEM-UHFFFAOYSA-N
• INCHI: 1S/C10H13N3O2/c14-10(15)8-1-2-12-9(7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2,(H,14,15)
• Isómeros SMILES: C1CN(CCN1)C2=NC=CC(=C2)C(=O)O
• PubChem CID: 26967249
• Peso molecular: 207.23

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyridinecarboxylic acids Dialkylarylamines Aminopyridines and derivatives Imidolactams Quaternary ammonium salts Heteroaromatic compounds Amino acids Carboxylic acid salts Azacyclic compounds Carboxylic acids Dialkylamines Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Quaternary ammonium salt - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Azacycle - Secondary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organic zwitterion - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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: 207.230 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 207.101 Da
• Monoisotopic Mass: 207.101 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 229.000
• 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