5-Amino-2-(4-methylpiperazin-1-yl)benzoic acid , CAS No.168123-44-2

CAS: 168123-44-2 Cat. No.: A1349568 Peso molecular: 235.29 PubChem CID: 1133647

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C2=C(C=C(C=C2)N)C(=O)O
• IUPAC Name: 5-amino-2-(4-methylpiperazin-1-yl)benzoic acid
• InChIKey: CNKGIXMRFVHXAQ-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
• Isómeros SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)N)C(=O)O
• PubChem CID: 1133647
• Peso molecular: 235.29

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 Aminobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines N-methylpiperazines Vinylogous amides Trialkylamines Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Tertiary aliphatic amine - Amino acid - Amino acid or derivatives - Tertiary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - 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: 235.280 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 235.132 Da
• Monoisotopic Mass: 235.132 Da
• Topological Polar Surface Area: 69.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 277.000
• 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