1-(4-Bromo-2-methylbenzoyl)piperazine - ≥95% , CAS No.1156842-50-0

CAS: 1156842-50-0 Cat. No.: B1003983 Molecular Weight: 283.16 PubChem CID: 43629489

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Br)C(=O)N2CCNCC2
• IUPAC Name: (4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
• InChIKey: JPPPZQWQOYPLMW-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrN2O/c1-9-8-10(13)2-3-11(9)12(16)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Br)C(=O)N2CCNCC2
• PubChem CID: 43629489
• Molecular Weight: 283.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: o-Toluamides Benzamides Benzoyl derivatives Bromobenzenes Piperazines Aryl bromides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - O-toluamide - Toluamide - Benzoyl - Bromobenzene - Halobenzene - Toluene - Piperazine - Aryl bromide - Aryl halide - 1,4-diazinane - Tertiary carboxylic acid amide - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organohalogen compound - Organobromide - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 283.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 282.037 Da
• Monoisotopic Mass: 282.037 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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