(4-(2H-Tetrazol-5-yl)phenyl)methanamine hydrochloride - ≥97% , CAS No.177595-28-7

CAS: 177595-28-7 Cat. No.: P731060 Número EC: 834-462-7 PubChem CID: 23224690

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=CC(=CC=C1CN)C2=NNN=N2.Cl
• IUPAC Name: [4-(2H-tetrazol-5-yl)phenyl]methanamine;hydrochloride
• InChIKey: AYGATWAUTLJNTK-UHFFFAOYSA-N
• INCHI: 1S/C8H9N5.ClH/c9-5-6-1-3-7(4-2-6)8-10-12-13-11-8;/h1-4H,5,9H2,(H,10,11,12,13);1H
• Isómeros SMILES: C1=CC(=CC=C1CN)C2=NNN=N2.Cl
• PubChem CID: 23224690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Amine - Primary amine - Hydrochloride - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole 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: 211.650 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 211.062 Da
• Monoisotopic Mass: 211.062 Da
• Topological Polar Surface Area: 80.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 155.000
• 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

XLogP3