2-Amino-5-(4-methyl-1-piperazinyl)benzoic Acid - ≥95% , CAS No.835879-06-6

CAS: 835879-06-6 Cat. No.: A692869 Peso molecular: 235.28 Número EC: 858-481-5 PubChem CID: 50989007

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)N)C(=O)O
• IUPAC Name: 2-amino-5-(4-methylpiperazin-1-yl)benzoic acid
• InChIKey: JFANXMJCQYGAIG-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O2/c1-14-4-6-15(7-5-14)9-2-3-11(13)10(8-9)12(16)17/h2-3,8H,4-7,13H2,1H3,(H,16,17)
• Isómeros SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)N)C(=O)O
• PubChem CID: 50989007
• Peso molecular: 235.28

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 Dialkylarylamines Benzoyl derivatives N-methylpiperazines Vinylogous amides Trialkylamines Amino acids Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - N-methylpiperazine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Amino acid or derivatives - Tertiary aliphatic amine - Amino acid - Tertiary amine - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Amine - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Primary amine - Organic oxygen 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: 235.280 g/mol
• XLogP3: -1.400
• 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