1-(1,2,3,4-Tetrahydroisoquinolin-6-yl)ethan-1-one hydrochloride - ≥95% , CAS No.1211876-16-2

CAS: 1211876-16-2 Cat. No.: T1333195 Peso molecular: 211.69 Número EC: 826-720-2

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: CC(=O)C1=CC2=C(CNCC2)C=C1.Cl
• IUPAC Name: 1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone;hydrochloride
• InChIKey: TUKVVUNVACVJHN-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO.ClH/c1-8(13)9-2-3-11-7-12-5-4-10(11)6-9;/h2-3,6,12H,4-5,7H2,1H3;1H
• Peso molecular: 211.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Acetophenones Aryl alkyl ketones Aralkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Acetophenone - Aryl alkyl ketone - Aryl ketone - Aralkylamine - Benzenoid - Ketone - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 211.690 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 211.076 Da
• Monoisotopic Mass: 211.076 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 202.000
• 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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