1-Benzothiophen-2-ylmethanamine hydrochloride , CAS No.247570-04-3

CAS: 247570-04-3 Cat. No.: B1068398 Peso molecular: 199.7 Número EC: 840-671-4 PubChem CID: 16956075

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=C(S2)CN.Cl
• IUPAC Name: 1-benzothiophen-2-ylmethanamine;hydrochloride
• InChIKey: DGXQRMAGSLCKHT-UHFFFAOYSA-N
• INCHI: 1S/C9H9NS.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-5H,6,10H2;1H
• Isómeros SMILES: C1=CC=C2C(=C1)C=C(S2)CN.Cl
• PubChem CID: 16956075
• Peso molecular: 199.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: 2,3,5-trisubstituted thiophenes Aralkylamines Benzenoids Quaternary ammonium salts Heteroaromatic compounds Organic chloride salts Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Aralkylamine - Benzenoid - Quaternary ammonium salt - Thiophene - Heteroaromatic compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Organic salt - Primary aliphatic amine - Organic chloride salt - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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: 199.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.022 Da
• Monoisotopic Mass: 199.022 Da
• Topological Polar Surface Area: 54.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 138.000
• 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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