Octaverine - ≥95% , CAS No.549-68-8

CAS: 549-68-8 Cat. No.: O1072990 Molecular Weight: 397.48 PubChem CID: 68363

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=CC(=CC(=C1OCC)OCC)C2=NC=CC3=CC(=C(C=C32)OC)OC
• IUPAC Name: 6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline
• InChIKey: NGIFHAUKQGDVSR-UHFFFAOYSA-N
• INCHI: 1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3
• Isomeric SMILES: CCOC1=CC(=CC(=C1OCC)OCC)C2=NC=CC3=CC(=C(C=C32)OC)OC
• PubChem CID: 68363
• Molecular Weight: 397.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Isoquinolines and derivatives Phenoxy compounds Anisoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylpyridine - Isoquinoline - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN 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: 397.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 397.189 Da
• Monoisotopic Mass: 397.189 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 462.000
• 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