(2H3)methyl N-[6-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 157410
• 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: (^2H₃)methyl N-[6-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate; (^2H₃)methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: (^2H₃)methyl N-[5-(benzenesulfinyl)-3H-1,3-benzodiazol-2-yl]carbamate; (^2H₃)methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: [5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamic Acid Methyl Ester-d3; (+/-)-Fenbendazole Sulfoxide-d3; HOE 8105-d3; Methyl-d3 (5-Benzenesulfinyl-2-benzimidazol-yl)carbamate; Methyl-d3 [5-(Phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate; Oxfenbendazole-d3; Oxfendazole-d3; Oxphendazole-d3; Synanthic-d3; Systamex-d3; Fenbendazole Sulfoxide-d3; (5-Benzenesulfinyl-1H-benzoimidazol-2-yl)carbamic acid methyl-d3 ester; Fenbendazole sulfoxide-d3; Methyl-d3 5-(phenylsulfinyl)benzimidazole-2-carbamate; Oxfendazole-d3; (5-苯亚磺酰-1H-苯并咪唑-2-基)氨基甲酸甲基-d3 酯; 甲基-d3 5-(苯亚磺酰)苯并咪唑-2-氨基甲酸酯; 芬苯达唑亚砜-d3; 奥芬达唑-d3

Database IDs

• CAS Number: 1228182-54-4
• MDL Number: MFCD16652546
• PubChem SID: 162251547
• PubChem CID: 71312471

CALCULATED PROPERTIES

• Acid pKa: 8.671389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6021986
• LogD (pH = 7.4): 2.5953827
• Log P: 2.615363
• Molar Refractivity: 84.9842 cm^3
• Polarizability: 33.576183 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C15D3H10N3O3S

DETAILS

Sigma Aldrich - 32543

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

Toronto Research Chemicals - F246792

A labelled 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)