1,2,3,4-Tetrahydro-6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]isoquinoline , CAS No.82925-01-7

CAS: 82925-01-7 Cat. No.: T1353030 Peso molecular: 342.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)[N+](=O)[O-])OC
• IUPAC Name: 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
• InChIKey: APCRFYGXPUAKFD-UHFFFAOYSA-N
• INCHI: 1S/C19H22N2O4/c1-24-18-11-15-8-10-20(13-16(15)12-19(18)25-2)9-7-14-3-5-17(6-4-14)21(22)23/h3-6,11-12H,7-10,13H2,1-2H3
• Peso molecular: 342.4

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: Phenethylamines Nitrobenzenes Nitroaromatic compounds Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Nitrobenzene - Phenethylamine - Anisole - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Ether - Organic oxoazanium - Organic salt - Amine - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - 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: 342.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 342.158 Da
• Monoisotopic Mass: 342.158 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 434.000
• 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: 1