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Clemizole
CAS: 442-52-4 | C19H20ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
442-52-4
Molecular Formula:
C19H20ClN3
Molecular Mass:
325.84 g/mol
Names and Synonyms:
Clemizole
1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-
Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-
Pyrrolidine, 1-[(1-p-chlorobenzyl-2-benzimidazolyl)methyl]-
1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole
1-p-Chlorobenzyl-2-pyrrolidino-methylbenzimidazole
1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole
1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole
Histacur
Histakool
Clemizole
Lergopenin
Depocural
NSC 46261
Identifiers:
SMILES:
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
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
Key Properties
Melting Point
167 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.84 g/mol | CAS Common Chemistry |
| 325.84299999999996 g/mol | RDKit | |
| 325.13457531999995 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1)CN2C=3C=CC=CC3N=C2CN4CCCC4 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CJXAEXPPLWQRFR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Clemizole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 21.060000000000002 Ų | RDKit |
| LogP | 4.333800000000003 | RDKit |
| Molar Refractivity | 94.79800000000004 | RDKit |
