Chemical Properties of Clemizole (CAS 442-52-4)

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

InChI Key

CJXAEXPPLWQRFR-UHFFFAOYSA-N

Formula

C19H20ClN3

SMILES

Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1

Molecular Weight¹

325.83

CAS

442-52-4

Other Names

• 1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-
• Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-
• Clemizol
• Histacur
• Histakool
• 1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole
• 1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole
• 1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole
• Depocural
• Lergopenin
• NSC 46261
• Pyrrolidine, 1-[(1-p-chlorobenzyl-2-benzimidazolyl)methyl]-

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-6.30		Crippen Calculated Property
logPoct/wat	4.334		Crippen Calculated Property
McVol	247.210	ml/mol	McGowan Calculated Property
Inp	[2590.00; 2660.00]
Inp	2620.00		NIST
Inp	2600.00		NIST
Inp	2660.00		NIST
Inp	2590.00		NIST
Inp	2620.00		NIST

Similar Compounds

Find more compounds similar to Clemizole.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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