1-(4-Fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline , CAS No.55507-14-7

CAS: 55507-14-7 Cat. No.: F1030008 Peso molecular: 287.330

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2C(NCCC2=C1)C3=CC=C(C=C3)F)OC
• IUPAC Name: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• InChIKey: KWBPKDVQTDDUMU-UHFFFAOYSA-N
• INCHI: 1S/C17H18FNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
• Peso molecular: 287.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines
      • Subclass 1-phenyltetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: 1-phenyltetrahydroisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-phenyltetrahydroisoquinolines
• Alternative Parents: Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenyltetrahydroisoquinoline - Anisole - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azacycle - Ether - Secondary aliphatic amine - Secondary amine - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.
• 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: 287.330 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 287.132 Da
• Monoisotopic Mass: 287.132 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 333.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1