1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride

• ChemBase ID: 259679
• Molecular Formular: C13H20Cl2N2
• Molecular Mass: 275.2173
• Monoisotopic Mass: 274.10035401
• SMILES: N1(C/C=C/c2ccccc2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)C/C=C/c1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H18N2.2ClH/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15;;/h1-7,14H,8-12H2;2*1H/b7-4+
• InChIKey: PRCFTTDNUVTMRS-RDRKJGRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
• Synonyms: 1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride

Database IDs

• CAS Number: 88185-31-3
• MDL Number: MFCD09835387
• PubChem SID: 164315589
• PubChem CID: 12198048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1754086
• LogD (pH = 7.4): 0.15329596
• Log P: 1.9886299
• Molar Refractivity: 65.6747 cm^3
• Polarizability: 25.449787 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 1.964

Product Information

• Purity: 95%