N-(propan-2-yl)piperazine-1-carboxamide hydrochloride - ≥98% , CAS No.1258651-80-7

CAS: 1258651-80-7 Cat. No.: N979054 Molecular Weight: 207.700 EC Number: 828-801-8

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)NC(=O)N1CCNCC1.Cl
• IUPAC Name: N-propan-2-ylpiperazine-1-carboxamide;hydrochloride
• InChIKey: DTCSSMNCKVSNQW-UHFFFAOYSA-N
• INCHI: 1S/C8H17N3O.ClH/c1-7(2)10-8(12)11-5-3-9-4-6-11;/h7,9H,3-6H2,1-2H3,(H,10,12);1H
• Molecular Weight: 207.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 Piperazine carboxylic acids and derivatives
          • Level6 Piperazine carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Piperazine carboxylic acids and derivatives
• Direct Parent: Piperazine carboxamides
• Alternative Parents: Ureas Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine-1-carboxamide - Urea - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.
• 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: 207.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.114 Da
• Monoisotopic Mass: 207.114 Da
• Topological Polar Surface Area: 44.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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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