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(±)-Albendazole Sulfoxide
CAS: 54029-12-8 | C12H15N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54029-12-8
Molecular Formula:
C12H15N3O3S
Molecular Mass:
281.34 g/mol
Names and Synonyms:
(±)-Albendazole Sulfoxide
Carbamic acid, N-[6-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester
Carbamic acid, [5-(propylsulfinyl)-1H-benzimidazol-2-yl]-, methyl ester
Albendazole sulfoxide
RS 8852
Albendazole oxide
Ricobendazole
Rycobendazole
(±)-Albendazole sulfoxide
Methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate
Identifiers:
SMILES:
CCCS(=O)c1ccc2nc(N=C(O)OC)[nH]c2c1
InChI:
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
Key Properties
Melting Point
218-220 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 | 281.34 g/mol | CAS Common Chemistry |
| 281.337 g/mol | RDKit | |
| 281.08341234000005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(=CC2N1)S(=O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VXTGHWHFYNYFFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | (±)-Albendazole sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.57 Ų | RDKit |
| LogP | 2.2724 | RDKit |
| Molar Refractivity | 74.39290000000003 | RDKit |
