2-[1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 54833
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: C1CN(C(CN1)CCO)Cc1ccco1
• Canonical SMILES: OCCC1CNCCN1Cc1ccco1
• InChI: InChI=1S/C11H18N2O2/c14-6-3-10-8-12-4-5-13(10)9-11-2-1-7-15-11/h1-2,7,10,12,14H,3-6,8-9H2
• InChIKey: MWAOUUWANIYOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(furan-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2-Furylmethyl)-2-piperazinyl]ethanol

Database IDs

• CAS Number: 815655-78-8
• MDL Number: MFCD05870558
• PubChem SID: 162059596
• PubChem CID: 3505323

CALCULATED PROPERTIES

• Acid pKa: 15.921755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2614832
• LogD (pH = 7.4): -1.8182046
• Log P: -0.13141434
• Molar Refractivity: 58.5749 cm^3
• Polarizability: 23.024935 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false