3-(4-Methyl-piperazin-1-ylmethyl)-benzoic acid hydrochloride , CAS No.934020-51-6

CAS: 934020-51-6 Cat. No.: M1249408 Peso molecular: 270.75 PubChem CID: 45073956

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)CC2=CC(=CC=C2)C(=O)O.Cl
• IUPAC Name: 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
• InChIKey: NBLOIZNQHFOAHH-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2.ClH/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17;/h2-4,9H,5-8,10H2,1H3,(H,16,17);1H
• Isómeros SMILES: CN1CCN(CC1)CC2=CC(=CC=C2)C(=O)O.Cl
• PubChem CID: 45073956
• Peso molecular: 270.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives N-methylpiperazines Aralkylamines Trialkylamines Amino acids Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 270.750 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 270.114 Da
• Monoisotopic Mass: 270.114 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 262.000
• 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: 2

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