(E)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide

• ChemBase ID: 297541
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: COc1ccccc1N1CCN(CC1)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\CN1CCN(CC1)c1ccccc1OC)/N
• InChI: InChI=1S/C13H20N4O2/c1-19-12-5-3-2-4-11(12)17-8-6-16(7-9-17)10-13(14)15-18/h2-5,18H,6-10H2,1H3,(H2,14,15)
• InChIKey: FQCMHGPDEIGAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethenimidamide
• Synonyms: N-Hydroxy-4-(2-methoxyphenyl)-1-piperazineacetamidine; N-Hydroxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimidamide; 4-(2-Methoxyphenyl)-1-piperazineacetamidoxime; N-羟基-2-[4-(甲氧基苯)哌嗪-1-基]乙脒

Database IDs

• CAS Number: 261623-50-1
• MDL Number: MFCD08060956
• PubChem SID: 180683072
• PubChem CID: 5703702

CALCULATED PROPERTIES

• Acid pKa: 10.589013
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09267248
• LogD (pH = 7.4): 0.4994179
• Log P: 0.5084251
• Molar Refractivity: 74.8505 cm^3
• Polarizability: 28.39563 Å^3
• Polar Surface Area: 74.32 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: 99%