Clemizole hydrochloride - ≥98%(HPLC) , CAS No.1163-36-6

CAS: 1163-36-6 Cat. No.: C166171 Molecular Weight: 362.3 EC Number: 214-605-4 PubChem CID: 5309446

GRADE & PURITY ≥98%(HPLC)

Synonyms

1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole hydrochloride | AL 20; AL20; AL-20; Clemizole HCl | 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-benzimidazolmonohydrochloride | AC-35229 | Reactrol | AL 20 | D01705 | EU-0100284 | NSC 759290 | SMR0000

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole hydrochloride | AL 20; AL20; AL-20; Clemizole HCl | 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-benzimidazolmonohydrochloride | AC-35229 | Reactrol | AL 20 | D01705 | EU-0100284 | NSC 759290 | SMR0000

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Clemizole is an antihistamine and an inhibitor of NS4B (nonstructural protein 4B) RNA of HCV (hepatitis C virus). Studies in Scn1α (sodium channel, voltage-gated, type I, α) Zebrafish mutant show that this drug has the potential as a therapeutic agent in

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504763530
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763530
• Canonical Smiles: C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride
• InChIKey: DNFMJYXRIMLMBZ-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClN3.ClH/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;1H
• Isomeric SMILES: C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl.Cl
• RTECS: DD6730000
• PubChem CID: 5309446
• Molecular Weight: 362.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Chlorobenzenes Aralkylamines N-substituted imidazoles N-alkylpyrrolidines Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Halobenzene - Chlorobenzene - Aralkylamine - Aryl chloride - Aryl halide - N-substituted imidazole - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Azole - Imidazole - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (0 Activities)

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2C19 Tchem Cytochrome P450 2C19 (0 Activities)

Discover Target: CYP2C19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPC3 Tchem Short transient receptor potential channel 3 (0 Activities)

Discover Target: TRPC3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

SARS-CoV-2 (38078 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O: 2 mg/mL, clear (warmed)，≥15.13 mg/mL in EtOH with gentle warming and ultrasonic; ≥18.12 mg/mL in DMSO; ≥5.12 mg/mL in H2O with gentle warming and ultrasonic
• Sensitivity: heat & air sensitive
• Melt Point(°C): 241 °C
• Molecular Weight: 362.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 361.111 Da
• Monoisotopic Mass: 361.111 Da
• Topological Polar Surface Area: 21.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 377.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3