(Z)-N'-hydroxy-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethenimidamide

• ChemBase ID: 117707
• Molecular Formular: C10H16N6O
• Molecular Mass: 236.27364
• Monoisotopic Mass: 236.13855916
• SMILES: c1(N2CCN(C/C(=N/O)/N)CC2)ncccn1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ncccn1)\N
• InChI: InChI=1S/C10H16N6O/c11-9(14-17)8-15-4-6-16(7-5-15)10-12-2-1-3-13-10/h1-3,17H,4-8H2,(H2,11,14)
• InChIKey: FXJANFZJFBHPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethenimidamide
• Synonyms: (1Z)-N'-hydroxy-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanimidamide

Database IDs

• MDL Number: MFCD09941179
• PubChem SID: 162090016
• PubChem CID: 24702049

CALCULATED PROPERTIES

• Acid pKa: 10.27673
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0949578
• LogD (pH = 7.4): -0.7266764
• Log P: -0.57862794
• Molar Refractivity: 64.9976 cm^3
• Polarizability: 24.116072 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.276

Product Information

• Purity: 95+%