5-Chloro-6-piperazin-1-yl-nicotinic acid - ≥95% , CAS No.889953-74-6

CAS: 889953-74-6 Cat. No.: C1351349 Molecular Weight: 241.68 PubChem CID: 2771794

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=C(C=C(C=N2)C(=O)O)Cl
• IUPAC Name: 5-chloro-6-piperazin-1-ylpyridine-3-carboxylic acid
• InChIKey: YWIMUHQNVJTAKH-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClN3O2/c11-8-5-7(10(15)16)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2,(H,15,16)
• Isomeric SMILES: C1CN(CCN1)C2=C(C=C(C=N2)C(=O)O)Cl
• PubChem CID: 2771794
• Molecular Weight: 241.68

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Pyridinecarboxylic acids Dialkylarylamines Aminopyridines and derivatives Aryl chlorides Imidolactams Heteroaromatic compounds Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Dialkylamines Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Pyridinylpiperazine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Aryl chloride - Aryl halide - Imidolactam - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Secondary amine - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 241.670 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 241.062 Da
• Monoisotopic Mass: 241.062 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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