2-(1-Piperazinyl)nicotinamide dihydrochloride - ≥95% , CAS No.87394-52-3

CAS: 87394-52-3 Cat. No.: P955226 Molecular Weight: 279.160

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=N2)C(=O)N.Cl.Cl
• IUPAC Name: 2-piperazin-1-ylpyridine-3-carboxamide;dihydrochloride
• InChIKey: RKOAMAYITCGTTH-UHFFFAOYSA-N
• INCHI: 1S/C10H14N4O.2ClH/c11-9(15)8-2-1-3-13-10(8)14-6-4-12-5-7-14;;/h1-3,12H,4-7H2,(H2,11,15);2*1H
• Molecular Weight: 279.160

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 Nicotinamides Dialkylarylamines Aminopyridines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Primary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Secondary amine - Hydrochloride - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - 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: 279.160 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 278.07 Da
• Monoisotopic Mass: 278.07 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 17
• 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: 3

XLogP3