Albendazole Oxide
Basic information
- CAS
122063-20-1- Standard SMILES
CCCS(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1- InChIKey
VXTGHWHFYNYFFV-UHFFFAOYSA-N- Molecular formula
- C12H15N3O3S
- Average molar mass
- 281.33 g/mol
- Monoisotopic mass
- 281.08341252
Overview
Albendazole S-oxide is a sulfoxide. It is functionally related to an albendazole.
Names & identifiers
- Preferred name
- Albendazole Oxide
- IUPAC
- methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
- English name
- Albendazole S-oxide
- Molecular formula
- C12H15N3O3S
- Molecular weight
- 281.33
Names & synonyms
Albendazole oxide54029-12-8Albendazole sulfoxideRicobendazoleAlbendazole S-oxideRycobendazoleAlbendazole oxydeOxido de albendazolRycobenAlbendazolum oxidummethyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate(+-)-Albendazole sulfoxide
Show more names
Albendazole sulphoxideRicobendazoLRycobendzoleRECOBENDAZOLERICOBENDAZOLEC
DTXSID4057768RS 8852RS-8852Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamateJ39B52TV34RS8852DTXCID5031557CHEBI:16959
Database identifiers
- CAS
122063-20-1、122063-21-2、54029-12-8- PubChem CID
- 83969
- DTXSID
DTXSID4057768- ChEMBL
CHEMBL1665- ChEBI
CHEBI:16959- UNII
- J39B52TV34
- EC Number
- 628-805-8
- Nikkaji
- J33.174K
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 353
Experimental & physicochemical properties
LogP1.27
Physical DescriptionSolid
Collision Cross Section169.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
Physicochemical properties
- Melting point
- 226 · 226-228°C dec.
- Density
- 1.4 · 1.40
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 3.28 · pKa 3.28±0.01(H2O t=25.0±0.1 I=0.1(NaCl))(Approximate); 9.93±0.01(H2O t=25.0±0.1 I=0.1(NaCl))(Approximate)
- color
- colorless or white
- Water Solubility
- 62 mg/L · 62mg/L(25 ºC)
- BRN
- 677664 · 677664
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P308+P316, P318, P319, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationRicobendazole: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (95.7%)
Safety data
- wgk
- 3
- rtecs
- FD1080000
- hs_code
- 29339900
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08,GHS09
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- target organs
- Adrenal gland,spleen,male reproductive organs,Blood
- Hazard statements
- H317-H361d-H373-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Repr. 2Skin Sens. 1STOT RE 2 Oral
Chemistry & industry
Pharmacology
Metabolism/MetabolitesAlbendazole oxide is a known human metabolite of albendazole.
MeSH Pharmacological Classification
Agents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal.
Agents used to treat tapeworm infestations in man or animals.
Cellular LocationsMembrane
Applications
UsesA metabolite of Albendazole, an anthelmintic
UsesTubulin polymerization or assembled inhibitors
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Albendazole S-oxide is a sulfoxide. It is functionally related to an albendazole.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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