1-(2-Methylbenzoyl)piperazine - ≥97% , CAS No.775579-10-7

CAS: 775579-10-7 Cat. No.: M1070708 Molecular Weight: 204.27 EC Number: 674-770-7 PubChem CID: 2760446

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)N2CCNCC2
• IUPAC Name: (2-methylphenyl)-piperazin-1-ylmethanone
• InChIKey: UWLVXFDJDRTPDH-UHFFFAOYSA-N
• INCHI: 1S/C12H16N2O/c1-10-4-2-3-5-11(10)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• Isomeric SMILES: CC1=CC=CC=C1C(=O)N2CCNCC2
• PubChem CID: 2760446
• Molecular Weight: 204.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: o-Toluamides Benzoyl derivatives Piperazines Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - O-toluamide - Toluamide - Benzoyl - Toluene - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a 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: 204.270 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 204.126 Da
• Monoisotopic Mass: 204.126 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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