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Albendazole
CAS: 54965-21-8 | C12H15N3O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
54965-21-8
Molecular Formula:
C12H15N3O2S
Molecular Mass:
265.34 g/mol
Names and Synonyms:
Albendazole
Carbamic acid, N-[6-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, [5-(propylthio)-1H-benzimidazol-2-yl]-, methyl ester
Methyl 5-propylthio-2-benzimidazolecarbamate
Albendazole
SKF 62979
Valbazen
Vermitan
Alzental
Albamelin
Zentel
NSC 220008
Albenza
Haojing
Eskazole
Exiptol
Albendol
Alminth
Tobend
Atasol
Andazol
Vermizole
Bruzol
Helminsols
Loveral
Albenzil
Lurdex
Vermisen
Ashialben
Vetalben
Baxen
Aldifal
Alben
Alvet
(6-Propylsulfanyl-1H-benzoimidazol-2-yl)-carbamic acid methyl ester
(5-Propylsulfanyl-1,3-dihydro-benzoimidazol-2-ylidene)-carbamic acid methyl ester
Identifiers:
SMILES:
CCCSc1ccc2nc(N=C(O)OC)[nH]c2c1
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)
Key Properties
Melting Point
209 °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 |
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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 | 265.34 g/mol | CAS Common Chemistry |
| 265.33799999999997 g/mol | RDKit | |
| 265.08849772 g/mol | RDKit | |
| 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 |
| LogP | 3.256900000000001 | RDKit |
| Molar Refractivity | 73.84150000000002 | RDKit |
