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R-96544 (free base)

CAT: 0804-HY-123206Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-123206Size:1 Each
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Description
R-96544 (free base) is a potent, selective and competitive 5-HT2 receptor antagonist. R-96544 (free base) inhibits platelet aggregation induced by serotonin, and inhibits 5-HT2A receptor-mediated contraction of guinea pig trachea[1].
CAS Number
167144-79-8
UNSPSC
12352005
Target
5-HT Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/r-96544-free-base.html
Solubility
10 mM in DMSO
Smiles
CN(C[C@@H](C1)O)[C@@H]1CCOC2=C(C=CC=C2)CCC3=CC(OC)=CC=C3
Molecular Formula
C22H29NO3
Molecular Weight
355.47
References & Citations
[1]Ogawa T, et al. Pharmacological profiles of R-96544, the active form of a novel 5-HT2A receptor antagonist R-102444. Eur J Pharmacol. 2002;457 (2-3) :107-114. doi:10.1016/s0014-2999 (02) 02654-7
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
5-HT2 Receptor

Chemical Information

(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol

(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol is a stilbenoid.

CAS Number167144-79-8
PubChem CID10668211
IUPAC Name(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-ol
Molecular FormulaC22H29NO3
Molecular Weight355.5
XLogP4.1
Topological Polar Surface Area41.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity405
SMILES
CN1C[C@@H](C[C@H]1CCOC2=CC=CC=C2CCC3=CC(=CC=C3)OC)O
InChI
InChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3/t19-,20-/m1/s1
InChIKey
AFZLABYDOCWQBQ-WOJBJXKFSA-N
Chemical Structure
2D Structure
2D structure of (3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol
CAS: 167144-79-8
CID: 10668211
Formula: C22H29NO3
MW: 355.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass355.21474379
Monoisotopic Mass355.21474379
Topological Polar Surface Area41.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity405
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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