GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N)Cl
• IUPAC Name: 1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]ethanone
• InChIKey: CJRBZCHOUBZGSS-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClN3O/c1-9(17)15-4-6-16(7-5-15)12-3-2-10(14)8-11(12)13/h2-3,8H,4-7,14H2,1H3
• Molecular Weight: 253.730

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Acetamides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Acetamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary amine - Carboxamide group - Azacycle - Carboxylic acid derivative - Organopnictogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Carbonyl group - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 253.730 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 253.098 Da
• Monoisotopic Mass: 253.098 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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: 1