1-(3-methoxyphenyl)piperazine dihydrochloride

• ChemBase ID: 68907
• Molecular Formular: C11H18Cl2N2O
• Molecular Mass: 265.17942
• Monoisotopic Mass: 264.07961857
• SMILES: N1(CCNCC1)c1cc(ccc1)OC.Cl.Cl
• Canonical SMILES: COc1cccc(c1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2O.2ClH/c1-14-11-4-2-3-10(9-11)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H
• InChIKey: UKUNKQNESKRETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(3-methoxyphenyl)piperazine dihydrochloride
• Synonyms: 1-(3-Methoxyphenyl)piperazine dihydrochloride

Database IDs

• CAS Number: 16015-71-7; 6968-76-9
• MDL Number: MFCD00035285
• PubChem SID: 162034637
• PubChem CID: 81429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6134189
• LogD (pH = 7.4): -0.09093052
• Log P: 1.3876901
• Molar Refractivity: 57.7052 cm^3
• Polarizability: 22.15233 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.104

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Salt Data: 2 HCl