6,7-Diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline HCl - ≥95% , CAS No.336185-27-4

CAS: 336185-27-4 Cat. No.: D183809 Molecular Weight: 271.8

GRADE & PURITY ≥95%

Synonyms

BS-28476 | 6,7-Diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolineHCl | 6,7-Diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride,98 | 6,7-Diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline--hydrogen chloride (1/1) | A913195 | 6,7-DIETHOXY-1-METHYL-1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BS-28476 | 6, 7-Diethoxy-1-methyl-1, 2, 3, 4-tetrahydroisoquinolineHCl | 6, 7-Diethoxy-1-methyl-1, 2, 3, 4-tetrahydroisoquinoline hydrochloride, 98 | 6, 7-Diethoxy-1-methyl-1, 2, 3, 4-tetrahydroisoquinoline--hydrogen chloride (1/1) | A913195 | 6, 7-DIETHOXY-1-METHYL-1,

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=C(C=C2C(NCCC2=C1)C)OCC.Cl
• IUPAC Name: 6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride
• InChIKey: ULIDVNJZYYFJPF-UHFFFAOYSA-N
• INCHI: 1S/C14H21NO2.ClH/c1-4-16-13-8-11-6-7-15-10(3)12(11)9-14(13)17-5-2;/h8-10,15H,4-7H2,1-3H3;1H
• Isomeric SMILES: CCOC1=C(C=C2C(NCCC2=C1)C)OCC.Cl
• Molecular Weight: 271.8
• Reaxy-Rn: 3729345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3729345&ln=

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: Phenol ethers Aralkylamines Alkyl aryl ethers Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Hydrochloride - 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: 271.780 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 271.134 Da
• Monoisotopic Mass: 271.134 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 234.000
• 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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