(S)-Hexahydro-pyrrolo[1,2-a]pyrazin-6-one hydrochloride - ≥98% , CAS No.2445347-90-8

CAS: 2445347-90-8 Cat. No.: S1309616 PubChem CID: 86767463

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N2C1CNCC2.Cl
• IUPAC Name: (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride
• InChIKey: ZKMZMDVFKFXHKK-RGMNGODLSA-N
• INCHI: 1S/C7H12N2O.ClH/c10-7-2-1-6-5-8-3-4-9(6)7;/h6,8H,1-5H2;1H/t6-;/m0./s1
• Isómeros SMILES: C1CC(=O)N2[C@@H]1CNCC2.Cl
• PubChem CID: 86767463

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazines
• Alternative Parents: Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Lactams Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperazine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Amine - Hydrochloride - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
• 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: 176.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.072 Da
• Monoisotopic Mass: 176.072 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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