(3-Oxo-1-pyridin-2-ylmethyl-piperazin-2-yl)-acetic acid - ≥95% , CAS No.1041005-47-3

CAS: 1041005-47-3 Cat. No.: O1336377 Peso molecular: 249.27

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(C(C(=O)N1)CC(=O)O)CC2=CC=CC=N2
• IUPAC Name: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetic acid
• InChIKey: KSJFPZXJBYGPBX-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O3/c16-11(17)7-10-12(18)14-5-6-15(10)8-9-3-1-2-4-13-9/h1-4,10H,5-8H2,(H,14,18)(H,16,17)
• Peso molecular: 249.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: 2-pyridylmethylamines Aralkylamines N-alkylpiperazines Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Carboxylic acid salts Lactams Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organic salts Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - 2-pyridylmethylamine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Pyridine - Heteroaromatic compound - Quaternary ammonium salt - Carboxamide group - Carboxylic acid salt - Lactam - Secondary carboxylic acid amide - Tertiary aliphatic amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 249.270 g/mol
• XLogP3: -2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.111 Da
• Monoisotopic Mass: 249.111 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1