Desvenlafaxine succinate monohydrate - ≥98% , CAS No.386750-22-7

CAS: 386750-22-7 Cat. No.: D276264 Molecular Weight: 399.48 EC Number: 692-113-2

GRADE & PURITY ≥98%

Synonyms

Pristiq (TN) | O desmethylvenlafaxine Succinate Monohydrate | DESVENLAFAXINE SUCCINATE [USP-RS] | HY-B0602A | Pristiq | Desvenlafaxine Succinate Monohydrate (O-Desmethylvenlafaxine Succinate Monohydrate) | NSC 85354 | O-DESMETHYL VENLAFAXINE SUCCINATE | S

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Store at Room Temperature. The product can be stored for up to 12 months.

Specifications

Synonyms

Pristiq (TN) | O desmethylvenlafaxine Succinate Monohydrate | DESVENLAFAXINE SUCCINATE [USP-RS] | HY-B0602A | Pristiq | Desvenlafaxine Succinate Monohydrate (O-Desmethylvenlafaxine Succinate Monohydrate) | NSC 85354 | O-DESMETHYL VENLAFAXINE SUCCINATE | S

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent SERT and NET inhibitor (K i values are 40 and 122 nM for hSERT and hNET respectively). Venlafaxine derivative. Reduces visceral hypersensitivity and delays gastric emptying. Shows antidepressant effects in vivo. Orally active.

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.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195885
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195885
• Canonical Smiles: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O.O
• IUPAC Name: butanedioic acid;4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
• InChIKey: PWPDEXVGKDEKTE-UHFFFAOYSA-N
• INCHI: 1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2
• Isomeric SMILES: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O.C(CC(=O)O)C(=O)O.O
• Molecular Weight: 399.48
• Reaxy-Rn: 15625897
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15625897&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Fatty acids and conjugates Dicarboxylic acids and derivatives Benzene and substituted derivatives Tertiary alcohols 1,3-aminoalcohols Trialkylamines Cyclic alcohols and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Cyclohexanol - Fatty acid - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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: 399.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 399.226 Da
• Monoisotopic Mass: 399.226 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 359.000
• 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: 3

XLogP3