Venlafaxine-d6hydrochloride - ≥98% , CAS No.1062606-12-5

CAS: 1062606-12-5 Cat. No.: V649773 Molecular Weight: 283.36 EC Number: 802-401-3

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

Venlafaxine-d 6 (hydrochloride) is the deuterium labeled Venlafaxine hydrochloride. Venlafaxine hydrochloride (Wy 45030 hydrochloride) is an orally active, potent serotonin (5-HT)/norepinephrine (NE) reuptake dual inhibitor. Venlafaxine is an antidepressant.

In Vitro

Stable heavy isotopes of hydrogen, carbon, and other elements have been incorporated into drug molecules, largely as tracers for quantitation during the drug development process. Deuteration has gained attention because of its potential to affect the pharmacokinetic and metabolic profiles of drugs. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Venlafaxine-d 6 (hydrochloride) is the deuterium labeled Venlafaxine hydrochloride. Venlafaxine hydrochloride (Wy 45030 hydrochloride) is an orally active, potent serotonin (5-HT)/norepinephrine (NE) reuptake dual inhibitor. Venlafaxine is an antidepressa

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
• IUPAC Name: 1-[2-[bis(trideuteriomethyl)amino]-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• InChIKey: PNVNVHUZROJLTJ-WFGJKAKNSA-N
• INCHI: 1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i1D3,2D3
• Isomeric SMILES: [2H]C([2H])([2H])N(CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O)C([2H])([2H])[2H]
• Molecular Weight: 283.36
• Reaxy-Rn: 4234848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4234848&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Cyclohexanols Aralkylamines Alkyl aryl ethers Tertiary alcohols 1,3-aminoalcohols Trialkylamines Cyclic alcohols and derivatives Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Anisole - Aralkylamine - Cyclohexanol - Alkyl aryl ether - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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 : 10 mg/mL (31.26 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 283.440 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 283.242 Da
• Monoisotopic Mass: 283.242 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 6
• 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: 1