Octahydroimidazolidino(1,5-a)piperazine-1,3-dione hydrochloride - ≥98% , CAS No.1375909-46-8

CAS: 1375909-46-8 Cat. No.: O972815 Molecular Weight: 191.610 EC Number: 817-646-1

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN2C(CN1)C(=O)NC2=O.Cl
• IUPAC Name: 6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione;hydrochloride
• InChIKey: IFPINYSEWSOODE-UHFFFAOYSA-N
• INCHI: 1S/C6H9N3O2.ClH/c10-5-4-3-7-1-2-9(4)6(11)8-5;/h4,7H,1-3H2,(H,8,10,11);1H
• Molecular Weight: 191.610

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Hydantoins Alpha amino acids and derivatives Piperazine carboxamides Imidazopyrazines Dicarboximides Organic carbonic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Hydantoin - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Imidazopyrazine - Piperazine-1-carboxamide - Piperazine-2-carboxamide - Piperazine - Imidazolidinone - 1,4-diazinane - Imidazolidine - Dicarboximide - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 191.610 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 191.046 Da
• Monoisotopic Mass: 191.046 Da
• Topological Polar Surface Area: 61.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 216.000
• 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: 2

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