O-Desmethylvenlafaxine-d6 , CAS No.1062605-69-9

CAS: 1062605-69-9 Cat. No.: O1013255 Molecular Weight: 269.34 PubChem CID: 25226275

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Shipped In

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Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O
• IUPAC Name: 4-[2-[bis(trideuteriomethyl)amino]-1-(1-hydroxycyclohexyl)ethyl]phenol
• InChIKey: KYYIDSXMWOZKMP-WFGJKAKNSA-N
• INCHI: 1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/i1D3,2D3
• Isomeric SMILES: [2H]C([2H])([2H])N(CC(C1=CC=C(C=C1)O)C2(CCCCC2)O)C([2H])([2H])[2H]
• PubChem CID: 25226275
• Molecular Weight: 269.34

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: 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Tertiary alcohols 1,3-aminoalcohols Trialkylamines Cyclic alcohols and derivatives Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Phenol - Cyclohexanol - Benzenoid - Monocyclic benzene moiety - Tertiary alcohol - Cyclic alcohol - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - 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: 269.410 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 269.226 Da
• Monoisotopic Mass: 269.226 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 266.000
• 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