R 19167
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Basic information
- CAS
60254-95-7- Standard SMILES
COC(=O)Nc1nc2ccc(C(O)c3ccccc3)cc2[nH]1- InChIKey
IIQKUGXEGMZCLE-UHFFFAOYSA-N- Molecular formula
- C16H15N3O3
- Average molar mass
- 297.31 g/mol
- Monoisotopic mass
- 297.11134135
Overview
5-Hydroxymebendazole is a member of benzimidazoles.
Names & identifiers
- Preferred name
- R 19167
- IUPAC
- methyl N-[6-[hydroxy(phenyl)methyl]-1H-benzimidazol-2-yl]carbamate
- English name
- 5-hydroxymebendazole
- Molecular formula
- C16H15N3O3
- Molecular weight
- 297.31
Names & synonyms
5-Hydroxymebendazole60254-95-7R 191673OO37V4B54DTXSID30975671RefChem:817950DTXCID601403067methyl 5(6)-(alpha-hydroxyphenylmethyl)benzimidazole-2-carbamaterac Dihydro Mebendazolemethyl N-[6-[hydroxy(phenyl)methyl]-1H-benzimidazol-2-yl]carbamateMebendazole-5-hydroxyCHEMBL2059159
Show more names
5-hydroxybendazoleMebendazole Dihydro5-Hydroxyl-mebendazole5-HydroxyMebendazole RMEB5-Hydroxy Mebendazole ImpurityC14798020 Mebendazole-5-hydroxy5-hydroxyl-mebendazole Solution, 100ppm5-Hydroxymebendazole(RMEB) Solution, 100ppm
R-19167Compound 86-162BRN 4537623UNII-3OO37V4B54Carbamic acid, [5-(hydroxyphenylmethyl)-1H-benzimidazol-2-yl]-, methyl ester (9CI); R 19167Carbamic acid,(5-Hydroxyphenylmethyl)-1h-benzimidazol-2-ylCarbamic acid, (5-hydroxyphenylmethyl)-1H-benzimidazol-2-yl-5-(alpha-Hydroxybenzyl)-2-benzimidazolecarbamic acid methyl ester
Database identifiers
- CAS
60254-95-7- PubChem CID
- 43242
- DTXSID
DTXSID30975671- ChEMBL
CHEMBL2059159- ChEBI
CHEBI:228548- UNII
- 3OO37V4B54
- EC Number
- 995-834-3
- Nikkaji
- J69.191G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 87.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 387
Experimental & physicochemical properties
Collision Cross Section
170.81 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
175.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
Physicochemical properties
- Boiling point
- 438.82 °C · 438.82°C (rough estimate)
- Density
- 1.1708 · 1.1708 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 11.36 · 11.36±0.10(Predicted)
- color
- White to off-white
- BRN
- 4537623 · 4537623
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChI
- InChI=1S/C16H15N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9,14,20H,1H3,(H2,17,18,19,21)
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- DD6498000
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Description5-Hydroxymebendazole is the one metabolite of Benzimidazoles. Benzimidazoles are safe, broad-spectrum anthelmintic drugs and are widely used for prevention and treatment of parasitic infections in food-producing animals.
UsesThe reduced metabolite of Mebendazole (M200500).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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