(Z)-N'-hydroxy-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethenimidamide

• ChemBase ID: 297544
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: c1cc(ccc1c1nnco1)OC/C(=N/O)/N
• Canonical SMILES: O/N=C(/COc1ccc(cc1)c1ocnn1)\N
• InChI: InChI=1S/C10H10N4O3/c11-9(14-15)5-16-8-3-1-7(2-4-8)10-13-12-6-17-10/h1-4,6,15H,5H2,(H2,11,14)
• InChIKey: RNDSGEINHPCNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethenimidamide
• Synonyms: 2-[4-(1,3,4-Oxadiazol-2-yl)phenoxy]acetamidoxime; 2-[4-(1,3,4-噁二唑-2-基)苯氧基]羟基乙脒

Database IDs

• CAS Number: 258521-20-9
• MDL Number: MFCD01764763
• PubChem SID: 180683075
• PubChem CID: 44721328

CALCULATED PROPERTIES

• Acid pKa: 9.091225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.47578266
• LogD (pH = 7.4): -0.4512387
• Log P: -0.44052833
• Molar Refractivity: 70.399 cm^3
• Polarizability: 22.691906 Å^3
• Polar Surface Area: 106.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%