1-(2-chloroethyl)-4-phenylpiperazine

• ChemBase ID: 307541
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(CCN(CC1)CCCl)c1ccccc1
• Canonical SMILES: ClCCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H17ClN2/c13-6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12/h1-5H,6-11H2
• InChIKey: NTIAVUBMOJPJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-4-phenylpiperazine
• IUPAC Traditional name: 1-(2-chloroethyl)-4-phenylpiperazine
• Synonyms: 1-(2-chloroethyl)-4-phenylpiperazine

Database IDs

• CAS Number: 43219-09-6
• MDL Number: MFCD06742346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0757653
• LogD (pH = 7.4): 2.4450476
• Log P: 2.592899
• Molar Refractivity: 65.88 cm^3
• Polarizability: 25.129883 Å^3
• Polar Surface Area: 6.48 Å^2