1-(furan-2-ylmethyl)piperazine dihydrochloride

• ChemBase ID: 14964
• Molecular Formular: C9H16Cl2N2O
• Molecular Mass: 239.14214
• Monoisotopic Mass: 238.0639685
• SMILES: N1(Cc2ccco2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1ccco1.Cl.Cl
• InChI: InChI=1S/C9H14N2O.2ClH/c1-2-9(12-7-1)8-11-5-3-10-4-6-11;;/h1-2,7,10H,3-6,8H2;2*1H
• InChIKey: ICRAXRAFGWHSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(furan-2-ylmethyl)piperazine dihydrochloride
• Synonyms: 1-Furfurylpiperazine dihydrochloride

Database IDs

• MDL Number: MFCD06800784
• PubChem SID: 160978271
• PubChem CID: 45074906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.717327
• LogD (pH = 7.4): -1.3909398
• Log P: 0.43896088
• Molar Refractivity: 47.747 cm^3
• Polarizability: 18.718998 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false