methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 157123
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)c1ccccc1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)S(=O)c1ccccc1
• InChI: InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
• InChIKey: BEZZFPOZAYTVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate; methyl N-[6-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: oxfendazole
• Synonyms: Methyl 5-(phenylsulfinyl)-benzimidazol-2-carbamate; Oxfendazole; [5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester; (+/-)-Fenbendazole Sulfoxide; HOE 8105; Methyl (5-Benzenesulfinyl-2-benzimidazol-yl)carbamate; Methyl [5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate; Oxfenbendazole; Oxfendazole; Oxphendazole; Synanthic; Systamex; Fenbendazole Sulfoxide; (5-(phenylsulfinyl)-1h-benzimidazol-2-yl)carbamic acid methyl ester; Oxfendazole; 5-(苯亚磺酰)-苯并咪唑-2-氨基甲酸甲酯; 奥芬达唑

Database IDs

• CAS Number: 53716-50-0
• EC Number: 258-714-5
• MDL Number: MFCD00801063
• PubChem SID: 24860990; 162251260
• PubChem CID: 40854

CALCULATED PROPERTIES

• Acid pKa: 9.262048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6104655
• LogD (pH = 7.4): 2.6101
• Log P: 2.615363
• Molar Refractivity: 84.9842 cm^3
• Polarizability: 33.57554 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Of-White Solid
• Melting Point: 267-270°C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Purity: 97%
• Grade: VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C15H13N3O3S

DETAILS

Sigma Aldrich - 34176

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F246790

A metabolite of Fenbendazole (F246750).

REFERENCES

• McKellar, Q., et al.: J. Vet. Pharmacol. Ther., 13, 223 (1990)
• De Ruyck, H., et al.: Food Control., 11, 165 (1990)