5,6-Dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride , CAS No.63905-67-9

CAS: 63905-67-9 Cat. No.: D999324 Molecular Weight: 229.700

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C2=C(CNCC2)C=C1)OC.Cl
• IUPAC Name: 5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
• InChIKey: QPBAENLXKAWWOO-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2.ClH/c1-13-10-4-3-8-7-12-6-5-9(8)11(10)14-2;/h3-4,12H,5-7H2,1-2H3;1H
• Molecular Weight: 229.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Anisoles Aralkylamines Alkyl aryl ethers Dialkylamines Azacyclic compounds Organopnictogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organic chloride salt - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.087 Da
• Monoisotopic Mass: 229.087 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 186.000
• 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: 2

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