1-(4-Acetylpiperazin-1-yl)-2-chloropropan-1-one , CAS No.1016699-47-0

CAS: 1016699-47-0 Cat. No.: A946652 Molecular Weight: 218.68 EC Number: 865-502-1 PubChem CID: 24692860

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)N1CCN(CC1)C(=O)C)Cl
• IUPAC Name: 1-(4-acetylpiperazin-1-yl)-2-chloropropan-1-one
• InChIKey: UFAGWFAMJOKQMS-UHFFFAOYSA-N
• INCHI: 1S/C9H15ClN2O2/c1-7(10)9(14)12-5-3-11(4-6-12)8(2)13/h7H,3-6H2,1-2H3
• Isomeric SMILES: CC(C(=O)N1CCN(CC1)C(=O)C)Cl
• PubChem CID: 24692860
• Molecular Weight: 218.68

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperazines
• Alternative Parents: Tertiary carboxylic acid amides Acetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperazine - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 218.680 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 218.082 Da
• Monoisotopic Mass: 218.082 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 237.000
• 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