(Z)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide

• ChemBase ID: 262005
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: N1(c2cc(Cl)ccc2)CCN(C/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1cccc(c1)Cl)\N
• InChI: InChI=1S/C12H17ClN4O/c13-10-2-1-3-11(8-10)17-6-4-16(5-7-17)9-12(14)15-18/h1-3,8,18H,4-7,9H2,(H2,14,15)
• InChIKey: MRAAMUBGIXIHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• Synonyms: 2-[4-(3-chlorophenyl)piperazin-1-yl]-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD01934678
• PubChem SID: 164317915
• PubChem CID: 24692408

CALCULATED PROPERTIES

• Acid pKa: 10.777948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73814684
• LogD (pH = 7.4): 0.90686405
• Log P: 1.2701411
• Molar Refractivity: 73.1921 cm^3
• Polarizability: 27.753435 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%