methyl N-(5-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 157505
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)C1CC1
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)C1CC1
• InChI: InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)
• InChIKey: OXLKOMYHDYVIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(5-cyclopropanecarbonyl-1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: cyclobendazole
• Synonyms: Cyclobendazole; Methyl [5-(cyclopropylcarbonyl)-1H-benzimidazol-2-yl]carbamate; Ciclobendazole; [5-(环丙基羰基)-1H-苯并咪唑-2-基]氨基甲酸甲酯; 环苯达唑

Database IDs

• CAS Number: 31431-43-3
• EC Number: 250-637-5
• MDL Number: MFCD01658389
• Beilstein Number: 755755
• PubChem SID: 162251642
• PubChem CID: 35803

CALCULATED PROPERTIES

• Acid pKa: 9.138825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1348372
• LogD (pH = 7.4): 2.131269
• Log P: 2.1381993
• Molar Refractivity: 68.7304 cm^3
• Polarizability: 26.924318 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H13N3O3

DETAILS

Sigma Aldrich - 32589

Legal Information
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