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Molecule
Clemizole
CAS: 442-52-4 · C19H20ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 442-52-4
- Molecular Formula
- C19H20ClN3
- Molecular Mass
- 325.84 g/mol
Identifiers
CAS Registry Number
442-52-4
SMILES
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChI Key
CJXAEXPPLWQRFR-UHFFFAOYSA-N
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
Names and Synonyms
- Clemizole Synonym
- 1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)- Synonym
- Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)- Synonym
- Pyrrolidine, 1-[(1-p-chlorobenzyl-2-benzimidazolyl)methyl]- Synonym
- 1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole Synonym
- 1-p-Chlorobenzyl-2-pyrrolidino-methylbenzimidazole Synonym
- 1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole Synonym
- 1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole Synonym
- Histacur Synonym
- Histakool Synonym
- Clemizole Synonym
- Lergopenin Synonym
- Depocural Synonym
- NSC 46261 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.84 g/mol | CAS Common Chemistry |
| 325.84299999999996 g/mol | RDKit | |
| 325.843 g/mol | RDKit | |
| 326.848 g/mol | chempirical lib | |
| 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 |
| 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 | 4.333800000000003 | RDKit |
| 4.3338 | RDKit | |
| Molar Refractivity | 94.79800000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| Exact Mass | 325.13457531999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 325.84 g/mol. Edit any field — others recompute live.
