7-Benzyloxy-6-methoxy-3,4-dihydroisoquinoline - ≥97% , CAS No.15357-92-3

CAS: 15357-92-3 Cat. No.: B1366024 PubChem CID: 10890846

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C=NCCC2=C1)OCC3=CC=CC=C3
• IUPAC Name: 6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinoline
• InChIKey: KPCZWMYFJQPPSN-UHFFFAOYSA-N
• INCHI: 1S/C17H17NO2/c1-19-16-9-14-7-8-18-11-15(14)10-17(16)20-12-13-5-3-2-4-6-13/h2-6,9-11H,7-8,12H2,1H3
• Isomeric SMILES: COC1=C(C=C2C=NCCC2=C1)OCC3=CC=CC=C3
• Alternate CAS: 15357-92-3
• PubChem CID: 10890846

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydroisoquinolines
• Alternative Parents: Anisoles Alkyl aryl ethers Benzene and substituted derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroisoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azacycle - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Imine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydroisoquinolines. These are isoquinoline derivatives where exactly two carbon atoms joined by an aromatic bond are linked with a hydrogen atom each, resulting in a CC single bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 267.320 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 267.126 Da
• Monoisotopic Mass: 267.126 Da
• Topological Polar Surface Area: 30.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 325.000
• 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