4-(3-Aminopyridin-2-yl)piperazin-2-one hydrochloride - ≥95% , CAS No.1432681-57-6

CAS: 1432681-57-6 Cat. No.: A958238 Molecular Weight: 228.680 EC Number: 833-718-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CC(=O)N1)C2=C(C=CC=N2)N.Cl
• IUPAC Name: 4-(3-aminopyridin-2-yl)piperazin-2-one;hydrochloride
• InChIKey: RBGCJDZADJOPJR-UHFFFAOYSA-N
• INCHI: 1S/C9H12N4O.ClH/c10-7-2-1-3-12-9(7)13-5-4-11-8(14)6-13;/h1-3H,4-6,10H2,(H,11,14);1H
• Molecular Weight: 228.680

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 Alpha amino acids and derivatives Dialkylarylamines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Primary amines Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Dialkylarylamine - Aminopyridine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Hydrochloride - 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: 228.680 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 228.078 Da
• Monoisotopic Mass: 228.078 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 221.000
• 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: 2

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