methyl N-(6-butyl-1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 157596
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OC
• Canonical SMILES: CCCCc1ccc2c(c1)[nH]c(n2)NC(=O)OC
• InChI: InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
• InChIKey: YRWLZFXJFBZBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(6-butyl-1H-1,3-benzodiazol-2-yl)carbamate; methyl N-(5-butyl-1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: parbendazole; methyl N-(5-butyl-1H-1,3-benzodiazol-2-yl)carbamate
• Synonyms: Methyl (5-butyl-1H-benzoimidazol-2-yl)carbamate; Methyl 5(6)-butyl-2-benzimidazolecarbamate; Parbendazole; 5-butyl-2-(carbomethoxyamino)benzimidazole; (5-丁基-1H-苯并咪唑-2-基)氨基甲酸甲酯; 5(6)-丁基-2-苯并咪唑氨基甲酸甲酯; 帕苯达唑

Database IDs

• CAS Number: 14255-87-9
• EC Number: 238-133-3
• MDL Number: MFCD18910864
• PubChem SID: 162251733
• PubChem CID: 26596

CALCULATED PROPERTIES

• Acid pKa: 9.923937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5922585
• LogD (pH = 7.4): 3.6459856
• Log P: 3.647883
• Molar Refractivity: 69.7726 cm^3
• Polarizability: 27.50489 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DD6495000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H361
• GHS Precautionary statements: P281
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H17N3O2

DETAILS

Sigma Aldrich - 32438

Legal Information
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