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Pentoxyverine (citrate)

CAT: 0804-HY-B1055-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B1055-01Size:250 mg
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Description
Pentoxyverine (Carbetapentane) citrate is an orally active sigma-1 receptor agonist, with Kis of 41 nM, 894 nM and 75 nM for σ1, σ2 and guinea-pig brain membrane σ1, respectively. Pentoxyverine citrate is a muscarinic antagonist. Pentoxyverine citrate is a potent antitussive, anticonvulsant, and spasmolytic agent. Pentoxyverine citrate can be used for inhibiting bronchial interceptor, weakening of cough reflex, bronchial smooth muscle relaxation and reduction of airway resistance[1][2][3][4].
CAS Number
23142-01-0
Product Name Alternative
Carbetapentane (citrate)
UNSPSC
12352005
Hazard Statement
H302, H312, H315, H319, H332, H335
Target
MAChR; Sigma Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Neurological Disease
Assay Protocol
https://www.medchemexpress.com/pentoxyverine-citrate.html
Purity
99.57
Solubility
DMSO : ≥ 36 mg/mL
Smiles
O=C(C1(C2=CC=CC=C2)CCCC1)OCCOCCN(CC)CC.O=C(CC(C(O)=O)(O)CC(O)=O)O
Molecular Formula
C26H39NO10
Molecular Weight
525.59
Precautions
H302, H312, H315, H319, H332, H335
References & Citations
[1]Mohamed SH, et, al. Extraction-free spectrophotometric assay of the antitussive drug pentoxyverine citrate using sulfonephthalein dyes. Spectrochim Acta A Mol Biomol Spectrosc. 2019 Nov 5;222:117186.|[2]Calderon SN, et, al. Novel 1-phenylcycloalkanecarboxylic acid derivatives are potent and selective sigma 1 ligands. J Med Chem. 1994 Jul 22;37 (15) :2285-91.|[3]Brown C, et, al. Antitussive activity of sigma-1 receptor agonists in the guinea-pig. Br J Pharmacol. 2004 Jan;141 (2) :233-40.|[4]J M Entrena, et al. Sigma-1 Receptor Agonism Promotes Mechanical Allodynia After Priming the Nociceptive System with Capsaicin. Sci Rep. 2016 Nov 25:6:37835. doi: 10.1038/srep37835.|[5]Yuebin Ge, et al. In Vivo Evaluation of the Antiasthmatic, Antitussive, and Expectorant Activities and Chemical Components of Three Elaeagnus Leaves. Evid Based Complement Alternat Med. 2015:2015:428208.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
Sigma 1 Receptor; Sigma 2 Receptor

Chemical Information

Carbetapentane Citrate

Carbetapentane citrate is a carbonyl compound.

CAS Number23142-01-0
PubChem CID90010
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC26H39NO10
Molecular Weight525.6
Topological Polar Surface Area171
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count37
Formal Charge0
Complexity583
SMILES
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
AKJDEXBCRLOVTH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carbetapentane Citrate
CAS: 23142-01-0
CID: 90010
Formula: C26H39NO10
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass525.25739644
Monoisotopic Mass525.25739644
Topological Polar Surface Area171 Ų
Heavy Atom Count37
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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