(1R*,2'R*)-1-(2'-hydroxy-2'-phenylethyl)-6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline , CAS No.548443-20-5

CAS: 548443-20-5 Cat. No.: R1277874 Peso molecular: 313.4 PubChem CID: 10733975

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C2C(NCCC2=C1)CC(C3=CC=CC=C3)O)OC
• IUPAC Name: (1R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-phenylethanol
• InChIKey: YCFTZQSGANFCHN-IAGOWNOFSA-N
• INCHI: 1S/C19H23NO3/c1-22-18-10-14-8-9-20-16(15(14)11-19(18)23-2)12-17(21)13-6-4-3-5-7-13/h3-7,10-11,16-17,20-21H,8-9,12H2,1-2H3/t16-,17-/m1/s1
• Isómeros SMILES: COC1=C(C=C2[C@H](NCCC2=C1)C[C@H](C3=CC=CC=C3)O)OC
• PubChem CID: 10733975
• Peso molecular: 313.4

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: Anisoles Aralkylamines Alkyl aryl ethers Benzene and substituted derivatives 1,3-aminoalcohols Secondary alcohols Dialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - 1,3-aminoalcohol - Secondary alcohol - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic alcohol - Alcohol - 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: 313.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 313.168 Da
• Monoisotopic Mass: 313.168 Da
• Topological Polar Surface Area: 50.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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