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Clemastine Fumarate

CAT: 0607-B1558-SSize: Evaluation SampleDry Ice: NoHazardous: No
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Description
Selective histamine H1 receptor antagonist
CAS Number
14976-57-9
Product Name Alternative
(R)-2-(2-((R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine fumarate
Field of Research
Neuroscience Histamine Receptor
Purity
0.9955
Form
A solid
Solubility
insoluble in EtOH; insoluble in H2O; ≥11.58 mg/mL in DMSO
Smiles
OC(/C=C/C(O)=O)=O.ClC1=CC=C(C=C1)[C@](C2=CC=CC=C2)(C)OCC[C@@H]3N(C)CCC3
Molecular Formula
C21H26ClNO·C4H4O4
Molecular Weight
459.96
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Clemastine Fumarate

Clemastine fumarate is the fumaric acid salt of clemastine. An antihistamine with antimuscarinic and moderate sedative properties, it is used for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, a muscarinic antagonist, an anti-allergic agent and an antipruritic drug. It contains a clemastine.

CAS Number14976-57-9
PubChem CID5281069
IUPAC Name(E)-but-2-enedioic acid;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
Molecular FormulaC25H30ClNO5
Molecular Weight460.0
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity495
SMILES
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21-;/m1./s1
InChIKey
PMGQWSIVQFOFOQ-YKVZVUFRSA-N
Chemical Structure
2D Structure
2D structure of Clemastine Fumarate
CAS: 14976-57-9
CID: 5281069
Formula: C25H30ClNO5
MW: 460.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass459.1812508
Monoisotopic Mass459.1812508
Topological Polar Surface Area87.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T0147-01Clemastine fumarate
HY-B0298A-01Clemastine (fumarate)

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