1-(1-benzofuran-2-ylmethyl)piperazine

• ChemBase ID: 268380
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(oc2c(c1)cccc2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C13H16N2O/c1-2-4-13-11(3-1)9-12(16-13)10-15-7-5-14-6-8-15/h1-4,9,14H,5-8,10H2
• InChIKey: VCIMEDPTGVLFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(1-benzofuran-2-ylmethyl)piperazine
• Synonyms: 1-(1-benzofuran-2-ylmethyl)piperazine

Database IDs

• MDL Number: MFCD12780500
• PubChem SID: 164324290
• PubChem CID: 20274332

CALCULATED PROPERTIES

• Polarizability: 26.283764 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7326356
• LogD (pH = 7.4): -0.39617628
• Log P: 1.4578388
• Molar Refractivity: 64.0747 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%