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Molecule
Albendazole
CAS: 54965-21-8 · C12H15N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54965-21-8
- Molecular Formula
- C12H15N3O2S
- Molecular Mass
- 265.34 g/mol
Identifiers
CAS Registry Number
54965-21-8
SMILES
CCCSc1ccc2nc(N=C(O)OC)[nH]c2c1
InChI Key
HXHWSAZORRCQMX-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
Names and Synonyms
- Albendazole Common Name
- Carbamic acid, N-[6-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester Synonym
- Methyl 5-propylthio-2-benzimidazolecarbamate Synonym
- Albendazole Synonym
- SKF 62979 Synonym
- Valbazen Synonym
- Vermitan Synonym
- Alzental Synonym
- Albamelin Synonym
- Zentel Synonym
- NSC 220008 Synonym
- Albenza Synonym
- Haojing Synonym
- Eskazole Synonym
- Exiptol Synonym
- Albendol Synonym
- Alminth Synonym
- Tobend Synonym
- Atasol Synonym
- Andazol Synonym
- Vermizole Synonym
- Bruzol Synonym
- Helminsols Synonym
- Loveral Synonym
- Albenzil Synonym
- Lurdex Synonym
- Vermisen Synonym
- Ashialben Synonym
- Vetalben Synonym
- Baxen Synonym
- Aldifal Synonym
- Alben Synonym
- Alvet Synonym
- (6-Propylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester Synonym
- (5-Propylsulfanyl-1,3-dihydro-benzoimidazol-2-ylidene)-carbamic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.34 g/mol | CAS Common Chemistry |
| 265.33799999999997 g/mol | RDKit | |
| 265.338 g/mol | RDKit | |
| 266.216 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=C(SCCC)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HXHWSAZORRCQMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Albendazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| 66.18 Ų | chempirical lib | |
| LogP | 3.256900000000001 | RDKit |
| 3.2569 | RDKit | |
| Molar Refractivity | 73.84150000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 265.08849772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 265.34 g/mol. Edit any field — others recompute live.
