1,3,5-Tris(aminomethyl)benzene trihydrochloride - ≥95% , CAS No.69146-57-2

CAS: 69146-57-2 Cat. No.: T1321162 Peso molecular: 274.6 Número EC: 116-609-0 PubChem CID: 12501546

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: C1=C(C=C(C=C1CN)CN)CN.Cl.Cl.Cl
• IUPAC Name: [3,5-bis(aminomethyl)phenyl]methanamine;trihydrochloride
• InChIKey: QXLBOWCVKXIACP-UHFFFAOYSA-N
• INCHI: 1S/C9H15N3.3ClH/c10-4-7-1-8(5-11)3-9(2-7)6-12;;;/h1-3H,4-6,10-12H2;3*1H
• Isómeros SMILES: C1=C(C=C(C=C1CN)CN)CN.Cl.Cl.Cl
• PubChem CID: 12501546
• Peso molecular: 274.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Quaternary ammonium salts Organic chloride salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Quaternary ammonium salt - Organic nitrogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 274.600 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 273.057 Da
• Monoisotopic Mass: 273.057 Da
• Topological Polar Surface Area: 78.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 91.200
• 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: 4

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