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Molecule
Clemizole Hydrochloride
CAS: 1163-36-6 · C19H21Cl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1163-36-6
- Molecular Formula
- C19H21Cl2N3
- Molecular Mass
- 362.30 g/mol
Identifiers
CAS Registry Number
1163-36-6
SMILES
Cl.Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChI Key
DNFMJYXRIMLMBZ-UHFFFAOYSA-N
InChI
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
Names and Synonyms
- Clemizole Hydrochloride Common Name
- 1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-, hydrochloride (1:1) Synonym
- Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-, monohydrochloride Synonym
- 1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-, monohydrochloride Synonym
- 1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole hydrochloride Synonym
- 1-(4-Chlorobenzyl)-2-(pyrrolidinylmethyl)-1,3-benzimidazole hydrochloride Synonym
- 1-p-Chlorobenzyl-2-pyrrolidylmethyl benzimidazole hydrochloride Synonym
- Clemizole hydrochloride Synonym
- Reactrol Synonym
- Allercur Synonym
- Klemidox Synonym
- Histacuran Synonym
- AL 20 Synonym
- 1-(4-Chlorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1H-benzo[d]imidazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.30 g/mol | CAS Common Chemistry |
| 362.304 g/mol | RDKit | |
| 363.306 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)CN2C=3C=CC=CC3N=C2CN4CCCC4 | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DNFMJYXRIMLMBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-241 °C | CAS Common Chemistry |
| Name | Clemizole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 21.060000000000002 Ų | RDKit |
| 21.06 Ų | RDKit | |
| LogP | 4.755600000000004 | RDKit |
| 4.7556 | RDKit | |
| 4.71 | chempirical lib | |
| Molar Refractivity | 102.04600000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| Exact Mass | 361.11125303200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 362.30 g/mol. Edit any field — others recompute live.
