(2H3)methyl N-[5-(benzenesulfonyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 157411
• Molecular Formular: C15H13N3O4S
• Molecular Mass: 331.34642
• Monoisotopic Mass: 331.06267691
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)S(=O)(=O)c1ccccc1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
• InChIKey: UAFDGCOOJPIAHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl N-[5-(benzenesulfonyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: (^2H₃)methyl N-[5-(benzenesulfonyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: (5-Benzenesulfonyl-1H-benzoimidazol-2-yl)carbamic acid methyl-d3 ester; Methyl-d3 5-(phenylsulfonyl)-2-benzimidazolecarbamate; Fenbendazole sulfone-d3; (5-苯磺酰基-1H-苯并咪唑-2-基)氨基甲酸甲基-d3酯; 甲基-d3 5-(苯磺酰基)-2-苯并咪唑氨基甲酸酯; 芬苯达唑砜-d3

Database IDs

• CAS Number: 1228182-49-7
• MDL Number: MFCD16652547
• PubChem SID: 162251548
• PubChem CID: 71312472

CALCULATED PROPERTIES

• Acid pKa: 8.78916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7545173
• LogD (pH = 7.4): 2.7403655
• Log P: 2.7555902
• Molar Refractivity: 84.4606 cm^3
• Polarizability: 34.294132 Å^3
• Polar Surface Area: 101.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C15D3H10N3O4S

DETAILS

Sigma Aldrich - 32545

Legal Information
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