Benzoctamine Hydrochloride - ≥95% , CAS No.10085-81-1

CAS: 10085-81-1 Cat. No.: B337668 Molecular Weight: 285.81

GRADE & PURITY ≥95%

Synonyms

Benzoctamine-d3Hydrochloride | DTXSID60143543 | 1-Methylaminomethyldibenzo(b,c)bicyclo(2.2.2)octadiene hydrochloride | EINECS 233-216-0 | AKOS040747945 | Benzoctamine hydrochloride [USAN] | Methyl(methyl-9,10-ethano-9(10H)-anthryl)ammonium chloride | Ba-3

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Benzoctamine Hydrochloride is an aromatic amine with antiserotonin activity. It may function by blocking the central postsynaptic serotonin receptors.

Specifications

Synonyms

Benzoctamine-d3Hydrochloride | DTXSID60143543 | 1-Methylaminomethyldibenzo(b, c)bicyclo(2.2.2)octadiene hydrochloride | EINECS 233-216-0 | AKOS040747945 | Benzoctamine hydrochloride [USAN] | Methyl(methyl-9, 10-ethano-9(10H)-anthryl)ammonium chloride | Ba-3

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.Cl
• IUPAC Name: N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine;hydrochloride
• InChIKey: NZPJYSIIKYJREH-UHFFFAOYSA-N
• INCHI: 1S/C18H19N.ClH/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;/h2-9,13,19H,10-12H2,1H3;1H
• Isomeric SMILES: CNCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24.Cl
• Molecular Weight: 285.81
• Reaxy-Rn: 6248577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6248577&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Tetralins Aralkylamines Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - Tetralin - Aralkylamine - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Sensitivity: Moisture sensitive
• Melt Point(°C): >271° C (dec.)
• Molecular Weight: 285.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 285.128 Da
• Monoisotopic Mass: 285.128 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 313.000
• 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

XLogP3