tert-butyl 4-{2-[(E)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate

• ChemBase ID: 299965
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c1ccccc1/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccccc1N1CCN(CC1)C(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-10-8-19(9-11-20)13-7-5-4-6-12(13)14(17)18-22/h4-7,22H,8-11H2,1-3H3,(H2,17,18)
• InChIKey: BXXGLAKGJLLFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-[(E)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{2-[(E)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate
• Synonyms: 2-(4-Boc-1-piperazinyl)benzamidoxime

Database IDs

• MDL Number: MFCD22989355
• PubChem SID: 180685496
• PubChem CID: 73996306

CALCULATED PROPERTIES

• Acid pKa: 9.955728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5785168
• LogD (pH = 7.4): 1.7417698
• Log P: 1.7458411
• Molar Refractivity: 89.2593 cm^3
• Polarizability: 33.62132 Å^3
• Polar Surface Area: 91.39 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: 26-37-60
• 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%