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MDL 100907

CAT: 0607-B7605-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-B7605-5Size:5 mg
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Description
5-HT2A receptor antagonist
CAS Number
139290-65-6
Product Name Alternative
(S)-(2,3-dimethoxyphenyl)(1-(4-fluorophenethyl)piperidin-4-yl)methanol
Field of Research
GPCR G protein 5-HT Receptor
Purity
0.9957
Form
A crystalline solid
Solubility
≥122.2 mg/mL in DMSO; ≥90.8 mg/mL in EtOH; insoluble in H2O
Smiles
FC1=CC=C(C=C1)CCN2CCC([C@@H](C3=CC=CC(OC)=C3OC)O)CC2
Molecular Formula
C22H28FNO3
Molecular Weight
373.46
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

(+)-alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-4-piperidinemethanol

Volinanserin is under investigation in clinical trial NCT00464243 (Efficacy and Safety of Volinanserin on Sleep Maintenance Insomnia - Polysomnographic Study).

CAS Number139290-65-6
PubChem CID5311271
IUPAC Name(R)-(2,3-dimethoxyphenyl)-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methanol
Molecular FormulaC22H28FNO3
Molecular Weight373.5
XLogP3.9
Topological Polar Surface Area41.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity422
SMILES
COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1
InChIKey
HXTGXYRHXAGCFP-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of (+)-alpha-(2,3-Dimethoxyphenyl)-1-(2-(4-fluorophenyl)ethyl)-4-piperidinemethanol
CAS: 139290-65-6
CID: 5311271
Formula: C22H28FNO3
MW: 373.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass373.20532192
Monoisotopic Mass373.20532192
Topological Polar Surface Area41.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity422
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS3601635-01MDL 100907

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