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

• ChemBase ID: 297543
• Molecular Formular: C12H17ClN4O
• Molecular Mass: 268.74258
• Monoisotopic Mass: 268.10908886
• SMILES: c1cc(cc(c1)Cl)N1CCN(CC1)C/C(=N\O)/N
• 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: (E)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: (E)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• Synonyms: 4-(3-Chlorophenyl)-N-hydroxy-1-piperazineacetamidine; 2-[4-(3-Chlorophenyl)piperazin-1-yl]-N-hydroxyethanimidamide; 4-(3-Chlorophenyl)-1-piperazineacetamidoxime; 2-[4-(3-氯苯基)哌嗪-1-基]-正羟基乙脒

Database IDs

• CAS Number: 261623-65-8
• MDL Number: MFCD08060957
• PubChem SID: 180683074
• PubChem CID: 26249008

CALCULATED PROPERTIES

• Acid pKa: 10.777125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7006017
• LogD (pH = 7.4): 1.2553791
• 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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A