Drotaveraldine - ≥95% , CAS No.54088-62-9

CAS: 54088-62-9 Cat. No.: D350026 Molecular Weight: 411.49 EC Number: 805-209-8

GRADE & PURITY ≥95%

Synonyms

1-(3,4-diethoxybenzoyl)-6,7-diethoxy-3,4-dihydroisoquinoline | (6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-(3,4-diethoxyphenyl)methanone | (6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)(3,4-diethoxyphenyl)methanone | EX-A5512 | STL454328 | FT-0667807 | Drotave

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-(3, 4-diethoxybenzoyl)-6, 7-diethoxy-3, 4-dihydroisoquinoline | (6, 7-diethoxy-3, 4-dihydroisoquinolin-1-yl)-(3, 4-diethoxyphenyl)methanone | (6, 7-diethoxy-3, 4-dihydroisoquinolin-1-yl)(3, 4-diethoxyphenyl)methanone | EX-A5512 | STL454328 | FT-0667807 | Drotave

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772240
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772240
• Canonical Smiles: CCOC1=C(C=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC
• IUPAC Name: (6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)-(3,4-diethoxyphenyl)methanone
• InChIKey: GWEJBCQISYBHHZ-UHFFFAOYSA-N
• INCHI: 1S/C24H29NO5/c1-5-27-19-10-9-17(14-20(19)28-6-2)24(26)23-18-15-22(30-8-4)21(29-7-3)13-16(18)11-12-25-23/h9-10,13-15H,5-8,11-12H2,1-4H3
• Isomeric SMILES: CCOC1=C(C=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)OCC)OCC)OCC
• Molecular Weight: 411.49
• Reaxy-Rn: 355063
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=355063&ln=

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: Dihydroisoquinolines Phenoxy compounds Phenol ethers Benzoyl derivatives Aryl ketones Alkyl aryl ethers Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Dihydroisoquinoline - Phenoxy compound - Aryl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Ketone - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - 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

• Melt Point(°C): 119-121° C
• Molecular Weight: 411.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 411.205 Da
• Monoisotopic Mass: 411.205 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 580.000
• 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