2-Chloro-4-(4-methyl-1-piperazinyl)benzoic Acid - ≥95% , CAS No.1092770-25-6

CAS: 1092770-25-6 Cat. No.: C691898 Peso molecular: 254.71 PubChem CID: 53429575

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)Cl
• IUPAC Name: 2-chloro-4-(4-methylpiperazin-1-yl)benzoic acid
• InChIKey: KSGMSAGGSFPJAI-UHFFFAOYSA-N
• INCHI: 1S/C12H15ClN2O2/c1-14-4-6-15(7-5-14)9-2-3-10(12(16)17)11(13)8-9/h2-3,8H,4-7H2,1H3,(H,16,17)
• Isómeros SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)Cl
• PubChem CID: 53429575
• Peso molecular: 254.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines 2-halobenzoic acids Aminobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines N-methylpiperazines Chlorobenzenes Aryl chlorides Vinylogous halides Amino acids Trialkylamines Azacyclic compounds Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1-carboxy-2-haloaromatic compound - Aniline or substituted anilines - Benzoyl - N-methylpiperazine - N-alkylpiperazine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Amine - Organochloride - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 254.710 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.082 Da
• Monoisotopic Mass: 254.082 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 280.000
• 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