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

• ChemBase ID: 41185
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: C(=O)(N1CCN(c2ccc(/C(=N/O)/N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O/N=C(/c1ccc(cc1)N1CCN(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)13-6-4-12(5-7-13)14(17)18-22/h4-7,22H,8-11H2,1-3H3,(H2,17,18)
• InChIKey: XNXLELZXYPNZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{4-[amino(hydroxyimino)methyl]phenyl}tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-{4-[amino(hydroxyimino)methyl]-phenyl}tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD05021842
• PubChem SID: 162045948
• PubChem CID: 9581599

CALCULATED PROPERTIES

• Acid pKa: 10.76284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1154922
• LogD (pH = 7.4): 1.7275863
• Log P: 1.7458411
• Molar Refractivity: 89.2593 cm^3
• Polarizability: 33.61955 Å^3
• Polar Surface Area: 91.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 207 °C; 206-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%