Basic information
- CAS
75184-71-3- Standard SMILES
CCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1- InChIKey
CLSJYOLYMZNKJB-UHFFFAOYSA-N- Molecular formula
- C12H15N3O4S
- Average molar mass
- 297.33 g/mol
- Monoisotopic mass
- 297.07832714
Overview
Albendazole sulfone is an organic sulfide.
Names & identifiers
- Preferred name
- Albendazole sulfone
- IUPAC
- methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
- English name
- ALBENDAZOLE SULFONE
- Molecular formula
- C12H15N3O4S
- Molecular weight
- 297.33
Names & synonyms
Albendazole sulfone75184-71-31UIC88380GCarbamic acid, (5-(propylsulfonyl)-1H-benzimidazol-2-yl)-, methyl esterDTXSID00226167RefChem:553267DTXCID00148658Albendazole EP Impurity CAlbendazole-sulfonemethyl (6-(propylsulfonyl)-1H-benzo[d]imidazol-2-yl)carbamateMFCD00600775methyl N-(6-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
Show more names
benzeneazoleAlbendazole-EP-Imp-CAlbendazoleEPImpurityC-d713C,2H3]-Albendazole sulfoneMethyl [5-Propylsulphonyl)-1H-benzialbendazole sulfone Solution, 100ppmAlbendazole sulfone 100 μg/ml Methanol
2-BENZIMIDAZOLECARBAMIC ACID, 5-(PROPYLSULFONYL)-, METHYL ESTERN-[6-(Propylsulfonyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl EsterMethyl (5-(propylsulfonyl)-1H-benzimidazol-2-yl)carbamatemethyl [5-(propylsulfonyl)-1H-benzimidazol-2-yl]carbamateC16626Carbamic acid, N-[6-(propylsulfonyl)-1H-benzimidazol-2-yl]-, methyl esterMethyl [5-(propylsulphonyl)-1Hbenzimidazol-2-yl]carbamatemethyl N-[5-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]carbamate
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 448
Experimental & physicochemical properties
Human DrugsPharmaceuticals
Collision Cross Section173 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
Physicochemical properties
- Melting point
- 290 · 290-292°C
- Density
- 1.42 · 1.420±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Soluble in DMSO, and methanol.
- pka
- 10.11 · 10.11±0.10(Predicted)
- form
- solid
- color
- White to Brown
- BRN
- 8394880 · 8394880
- InChI
- InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
- InChIKey
- CLSJYOLYMZNKJB-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)NC1NC2=CC(S(CCC)(=O)=O)=CC=C2N=1
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
H315 (86.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P264, P264+P265, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (86.4%)
Safety data
- wgk
- 3
- rtecs
- DD6520700
- hs_code
- 29339900
- risk_code
- 63-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS08,GHS09
- hazard_code
- Xn
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Adrenal gland,spleen,male reproductive organs,Blood
- Hazard statements
- H361d-H373-H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Repr. 2STOT RE 2 Oral
- Precautionary statements
- P201-P273-P308+P313
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationAgents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Pharmaceuticals -> Anthelmintics -> Transformation products
Pharmaceuticals
Applications
UsesA metabolite of Albendazole, an anthelmintic
UsesAlbendazole are currently used for chemotherapeutic treatment of AE. Albendazole sulfone is used as scolicidal agents on hydatid cysts(in vitro).
Suppliers85 total
陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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