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Clemizole

CAT: 0931-T1822-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T1822-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
442-52-4
Target
Histamine Receptor, HCV Protease, TRP/TRPV Channel
Related Pathways
Immunology/Inflammation, Proteases/Proteasome, Membrane transporter/Ion channel, Microbiology/Virology, GPCR/G Protein, Neuroscience
Purity
0.9965
Bioactivity
Clemizole, an H1 histamine receptor antagonist, inhibits NS4B's RNA binding and hepatitis C virus (HCV) replication.
Smiles
C(N1C=2C(N=C1CN3CCCC3)=CC=CC2)C4=CC=C(Cl)C=C4
Molecular Formula
C19H20ClN3
Molecular Weight
325.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Clemizole

Clemizole is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a pyrrolidin-1-ylmethyl and a 4-chlorobenzyl groups at positions 2 and 1 respectively. It has a role as a histamine antagonist. It is a member of benzimidazoles, a member of pyrrolidines and a member of monochlorobenzenes. It is a conjugate base of a clemizole(1+). It derives from a hydride of a 1H-benzimidazole.

CAS Number442-52-4
PubChem CID2782
IUPAC Name1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
Molecular FormulaC19H20ClN3
Molecular Weight325.8
XLogP4
Topological Polar Surface Area21.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity377
SMILES
C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
InChIKey
CJXAEXPPLWQRFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Clemizole
CAS: 442-52-4
CID: 2782
Formula: C19H20ClN3
MW: 325.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.8
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass325.1345753
Monoisotopic Mass325.1345753
Topological Polar Surface Area21.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
2481-50Clemizole
CS-O-63761Clemizole-d6
HY-30234S-01Clemizole-d4
444852-01Clemizole Hydrochloride
A13073-10Clemizole 10mg

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