3，5-Bis(aminomethyl)benzoic acid dihydrochloride - ≥97% , CAS No.185963-32-0

CAS: 185963-32-0 Cat. No.: B693067 Peso molecular: 253.12 PubChem CID: 86280425

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1CN)C(=O)O)CN.Cl.Cl
• IUPAC Name: 3,5-bis(aminomethyl)benzoic acid;dihydrochloride
• InChIKey: BKJBHQXEYLPXTQ-UHFFFAOYSA-N
• INCHI: 1S/C9H12N2O2.2ClH/c10-4-6-1-7(5-11)3-8(2-6)9(12)13;;/h1-3H,4-5,10-11H2,(H,12,13);2*1H
• Isómeros SMILES: C1=C(C=C(C=C1CN)C(=O)O)CN.Cl.Cl
• PubChem CID: 86280425
• Peso molecular: 253.12

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 Aralkylamines Amino acids Carboxylic acids Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic 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: 253.120 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.043 Da
• Monoisotopic Mass: 252.043 Da
• Topological Polar Surface Area: 89.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 172.000
• 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: 3

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