1-Benzyl-1,2,3,4-tetrahydroisoquinoline hydrochloride - ≥95% , CAS No.155413-72-2

CAS: 155413-72-2 Cat. No.: B994062 EC Number: 969-211-1 PubChem CID: 67703257

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3.Cl
• IUPAC Name: 1-benzyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
• InChIKey: NWSISAGBOKRDJJ-UHFFFAOYSA-N
• INCHI: 1S/C16H17N.ClH/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16;/h1-9,16-17H,10-12H2;1H
• Isomeric SMILES: C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3.Cl
• PubChem CID: 67703257

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass Benzylisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Tetrahydroisoquinolines Aralkylamines Benzene and substituted derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Tetrahydroisoquinoline - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Secondary aliphatic amine - Secondary amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Organic salt - Organic chloride salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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: 259.769 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 259.113 Da
• Monoisotopic Mass: 259.113 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 232.000
• 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: 2

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