(E)-N'-hydroxy-2-(thiophen-2-yl)-1H-1,3-benzodiazole-6-carboximidamide

• ChemBase ID: 299952
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: c1cc(sc1)c1[nH]c2cc(ccc2n1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc2c(c1)[nH]c(n2)c1cccs1)/N
• InChI: InChI=1S/C12H10N4OS/c13-11(16-17)7-3-4-8-9(6-7)15-12(14-8)10-2-1-5-18-10/h1-6,17H,(H2,13,16)(H,14,15)
• InChIKey: FSQUFVFXSOCRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(thiophen-2-yl)-1H-1,3-benzodiazole-6-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(thiophen-2-yl)-3H-1,3-benzodiazole-5-carboximidamide
• Synonyms: 2-(2-Thienyl)benzimidazole-6-carboxamidoxime

Database IDs

• MDL Number: MFCD22988938
• PubChem SID: 180685483
• PubChem CID: 73996302

CALCULATED PROPERTIES

• Acid pKa: 9.344242
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9044931
• LogD (pH = 7.4): 1.9727198
• Log P: 1.978709
• Molar Refractivity: 79.9822 cm^3
• Polarizability: 27.958612 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%