1-(naphthalen-1-ylmethyl)piperazine hydrochloride

• ChemBase ID: 12781
• Molecular Formular: C15H19ClN2
• Molecular Mass: 262.77776
• Monoisotopic Mass: 262.1236763
• SMILES: c1ccc2c(c1)c(ccc2)CN1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C15H18N2.ClH/c1-2-7-15-13(4-1)5-3-6-14(15)12-17-10-8-16-9-11-17;/h1-7,16H,8-12H2;1H
• InChIKey: BDDNCLYSFCKMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)piperazine hydrochloride
• Synonyms: 1-Naphthalen-1-ylmethyl-piperazine hydrochloride

Database IDs

• CAS Number: 1071547-50-6
• MDL Number: MFCD06801127
• PubChem SID: 160976088
• PubChem CID: 45074810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0228988
• LogD (pH = 7.4): 0.33066547
• Log P: 2.368191
• Molar Refractivity: 71.8063 cm^3
• Polarizability: 29.524475 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false