(2,2-Dimethyl-3-oxo-1-piperazinyl)acetic acid hydrochloride - ≥95% , CAS No.1216443-97-8

CAS: 1216443-97-8 Cat. No.: D1244460 Molecular Weight: 222.67

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(C(=O)NCCN1CC(=O)O)C.Cl
• IUPAC Name: 2-(2,2-dimethyl-3-oxopiperazin-1-yl)acetic acid;hydrochloride
• InChIKey: ASAFONVRXQQNOH-UHFFFAOYSA-N
• INCHI: 1S/C8H14N2O3.ClH/c1-8(2)7(13)9-3-4-10(8)5-6(11)12;/h3-5H2,1-2H3,(H,9,13)(H,11,12);1H
• Molecular Weight: 222.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Alpha amino acids N-alkylpiperazines Trialkylamines Secondary carboxylic acid amides Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Alpha-amino acid - N-alkylpiperazine - 1,4-diazinane - Piperazine - Carboxamide group - Amino acid - Lactam - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrochloride - Amine - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 222.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.077 Da
• Monoisotopic Mass: 222.077 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 238.000
• 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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