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

• ChemBase ID: 247091
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: N1(Cc2cc3c(cc2)COC3)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1ccc2c(c1)COC2.Cl.Cl
• InChI: InChI=1S/C13H18N2O.2ClH/c1-2-12-9-16-10-13(12)7-11(1)8-15-5-3-14-4-6-15;;/h1-2,7,14H,3-6,8-10H2;2*1H
• InChIKey: YJDANRMJLBKQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303001
• PubChem CID: 71758143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1587853
• LogD (pH = 7.4): -0.82991284
• Log P: 1.0057182
• Molar Refractivity: 65.4778 cm^3
• Polarizability: 25.501362 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%