(Z)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide

• ChemBase ID: 117705
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: N1(c2c(Cl)cccc2)CCN(C/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ccccc1Cl)\N
• InChI: InChI=1S/C12H17ClN4O/c13-10-3-1-2-4-11(10)17-7-5-16(6-8-17)9-12(14)15-18/h1-4,18H,5-9H2,(H2,14,15)
• InChIKey: GPWZRXQEBMGZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• Synonyms: (1Z)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD10693519
• PubChem SID: 162089845
• PubChem CID: 43085181

CALCULATED PROPERTIES

• Acid pKa: 10.296799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.0020377473
• LogD (pH = 7.4): 1.1817589
• Log P: 1.2701411
• Molar Refractivity: 73.1921 cm^3
• Polarizability: 27.756863 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.323

Product Information

• Purity: 95+%