Atherosperminine - ≥98% , CAS No.5531-98-6

CAS: 5531-98-6 Cat. No.: A1056759 PubChem CID: 96918

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC
• IUPAC Name: 2-(3,4-dimethoxyphenanthren-1-yl)-N,N-dimethylethanamine
• InChIKey: UZZFAUDNCIFFPM-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3
• Isomeric SMILES: CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC
• Alternate CAS: 5531-98-6
• PubChem CID: 96918
• NSC Number: 93678
• MeSH Entry Terms: atherospermine;atherospermine hydrochloride;atherosperminine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class 6,6a-secoaporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: 6,6a-secoaporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 6,6a-secoaporphines
• Alternative Parents: Phenanthrenes and derivatives Naphthalenes Phenethylamines Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 6,6a-secoaporphine - Phenanthrene - Naphthalene - Phenethylamine - Anisole - Alkyl aryl ether - Aralkylamine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Ether - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety.
• 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: 309.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 309.173 Da
• Monoisotopic Mass: 309.173 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 373.000
• 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