1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine dihydrochloride

• ChemBase ID: 250166
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: N1(Cc2cc3c(OCC3)cc2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1ccc2c(c1)CCO2.Cl.Cl
• InChI: InChI=1S/C13H18N2O.2ClH/c1-2-13-12(3-8-16-13)9-11(1)10-15-6-4-14-5-7-15;;/h1-2,9,14H,3-8,10H2;2*1H
• InChIKey: NBZPWLXJYLXVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine dihydrochloride
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD07339533
• PubChem SID: 164306076
• PubChem CID: 16253247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9041514
• LogD (pH = 7.4): -0.575101
• Log P: 1.2609315
• Molar Refractivity: 65.1289 cm^3
• Polarizability: 25.416943 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%
• Salt Data: 2HCl