tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 117318
• Molecular Formular: C11H22N4O3
• Molecular Mass: 258.31738
• Monoisotopic Mass: 258.16919058
• SMILES: C(=O)(N1CCN(CC(=N)NO)CC1)OC(C)(C)C
• Canonical SMILES: ONC(=N)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N4O3/c1-11(2,3)18-10(16)15-6-4-14(5-7-15)8-9(12)13-17/h17H,4-8H2,1-3H3,(H2,12,13)
• InChIKey: AZGHKGYRVVEWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(N-hydroxycarbamimidoyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[2-(hydroxyamino)-2-iminoethyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11007751
• PubChem SID: 162101972
• PubChem CID: 44116819

CALCULATED PROPERTIES

• Acid pKa: 14.917737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7096697
• LogD (pH = 7.4): -0.40033466
• Log P: -0.26004535
• Molar Refractivity: 88.4969 cm^3
• Polarizability: 26.236338 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.116

Product Information

• Purity: 95+%