S-Venlafaxine - ≥95% , CAS No.93413-44-6

CAS: 93413-44-6 Cat. No.: S357810 Molecular Weight: 277.4

GRADE & PURITY ≥95%

Synonyms

AKOS030240933 | 1-[(1S)-2-(DIMETHYLAMINO)-1-(4-METHOXYPHENYL)ETHYL]CYCLOHEXANOL | UNII-5FIM3PQD9S | (1S)-1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexanol | S-Venlafaxine | 5FIM3PQD9S | 1-((1S)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexano

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

S-Venlafaxine is an optically active version of Venlafaxine . Venlafaxine is a derivative of phenylethylamine which is reported to facilitate neurotransmission within the central nervous system via blocking the presynaptic reuptake of neuroamines such as serotonin (5-hydroxytryptamine; 5-HT) and noradrenaline (norepinephrine). Venlafaxine is also reported to be a weak inhibitor of dopamine reuptake.|In vitro|studies indicate that Venlafaxine does not demonstrate significant activity for muscarinic, histaminergic or α-1 adrenergic receptors. The metabolism of venlafaxine is reported to occur by cytochrome P450 (CYP) enzyme CYP2D6 yielding O-desmethylvenlafaxine. A lesser metabolite, N-desmethylvenlafaxine is produced by CYP3A4.

Specifications

Synonyms

AKOS030240933 | 1-[(1S)-2-(DIMETHYLAMINO)-1-(4-METHOXYPHENYL)ETHYL]CYCLOHEXANOL | UNII-5FIM3PQD9S | (1S)-1-[2-dimethylamino-1-(4-methoxyphenyl)ethyl]cyclohexanol | S-Venlafaxine | 5FIM3PQD9S | 1-((1S)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl)cyclohexano

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥95%

Product Properties

• pKa: pKₐ: 9.27 (Predicted)

Names and Identifiers

• Canonical Smiles: CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
• IUPAC Name: 1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
• InChIKey: PNVNVHUZROJLTJ-MRXNPFEDSA-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/t16-/m1/s1
• Isomeric SMILES: CN(C)C[C@H](C1=CC=C(C=C1)OC)C2(CCCCC2)O
• RTECS: GV8872620
• Molecular Weight: 277.4
• 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 - Anisole - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Cyclohexanol - Monocyclic benzene moiety - 1,3-aminoalcohol - Tertiary alcohol - Cyclic alcohol - Tertiary aliphatic amine - Tertiary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - 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

Associated Targets(Human)

SLC6A2 Tclin Sodium-dependent noradrenaline transporter (3 Activities)

Discover Target: SLC6A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A4 Tclin Sodium-dependent serotonin transporter (3 Activities)

Discover Target: SLC6A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A4 Tclin Serotonin transporter (12625 Activities)

Discover Target: SLC6A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

Discover Target: SLC6A3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, ethanol, and ethyl acetate.
• Refractive Index: n20D1.54 (Predicted)
• Specific Rotation[α]: α20D+23.3, c = 0.4 in ethanol
• Boil Point(°C): ~397.6° C at 760 mmHg (Predicted)
• Melt Point(°C): 102-104° C
• Molecular Weight: 277.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 277.204 Da
• Monoisotopic Mass: 277.204 Da
• Topological Polar Surface Area: 32.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 279.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1