- 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)nc3ccccc
32)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]-
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6883 | Relay (1.0) Calculated Property | |
| ΔfG° | 468.04 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 256.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 116.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.76 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.334 | Crippen Calculated Property | |
| McVol | 247.210 | ml/mol | McGowan Calculated Property |
| Pc | 1830.95 | kPa | Relay (1.0-beta) 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 | |
| Tboil | 715.87 | K | Relay (1.0) Calculated Property |
| Tc | 1004.25 | K | Relay (1.0) Calculated Property |
| Tfus | 376.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.923 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Clemizole.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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