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

• ChemBase ID: 157648
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)SCCC
• Canonical SMILES: CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
• InChI: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
• InChIKey: HXHWSAZORRCQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl N-[5-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: (^2H₃)methyl N-[5-(propylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: Methyl-d3 5-(propylthio)-2-benzimidazolecarbamate; Albendazole-(methyl-d3)

Database IDs

• MDL Number: MFCD20264908
• PubChem SID: 162251785
• PubChem CID: 71312574

CALCULATED PROPERTIES

• Acid pKa: 9.681593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.183769
• LogD (pH = 7.4): 3.2022638
• Log P: 3.204525
• Molar Refractivity: 73.0091 cm^3
• Polarizability: 28.787243 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• 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: 48/22
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H373

Pharmacology Properties

• Target Organ: Blood

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D3H12N3O2S

DETAILS

Sigma Aldrich - 35344

Legal Information
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