Ansofaxine hydrochloride - ≥98% , CAS No.916918-84-8

CAS: 916918-84-8 Cat. No.: A412319 Molecular Weight: 417.97

GRADE & PURITY ≥98%

Synonyms

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride | HY-U00096 | AKOS037515671 | LY03005 hydrochloride | LY-03005 hydrochloride | UNII-V6Z6K3OQX4 | LPM570065 | Ansofaxine (hydrochloride) | SCHEMBL901596 | LPM570065 h

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Ansofaxine hydrochloride (LY03005, LPM570065) is a triple reuptake inhibitor that inhibits serotonin, dopamine and norepinephrine reuptake with IC50 of 723 nM, 491 nM and 763 nM, respectively.

Specifications

Synonyms

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride | HY-U00096 | AKOS037515671 | LY03005 hydrochloride | LY-03005 hydrochloride | UNII-V6Z6K3OQX4 | LPM570065 | Ansofaxine (hydrochloride) | SCHEMBL901596 | LPM570065 h

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Ansofaxine hydrochloride (LY03005, LPM570065) is a triple reuptake inhibitor that inhibits serotonin, dopamine and norepinephrine reuptake with IC50 of 723 nM, 491 nM and 763 nM, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771500
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771500
• Canonical Smiles: CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(CN(C)C)C3(CCCCC3)O.Cl
• IUPAC Name: [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
• InChIKey: BVWFJKQJRNSYCR-UHFFFAOYSA-N
• INCHI: 1S/C24H31NO3.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;/h7-14,22,27H,4-6,15-17H2,1-3H3;1H
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(CN(C)C)C3(CCCCC3)O.Cl
• Molecular Weight: 417.97
• Reaxy-Rn: 13112400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13112400&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Fatty acid esters Cyclohexanols Tertiary alcohols Enol esters Enoate esters 1,3-aminoalcohols Trialkylamines Cyclic alcohols and derivatives Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Phenol ester - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Fatty acid ester - Cyclohexanol - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Enol ester - Cyclic alcohol - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

• Sensitivity: Moisture sensitive.
• Molecular Weight: 418.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 417.207 Da
• Monoisotopic Mass: 417.207 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 484.000
• 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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