1-(furan-2-yl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 117593
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1occc1)CN1CCNCC1
• Canonical SMILES: O=C(c1ccco1)CN1CCNCC1
• InChI: InChI=1S/C10H14N2O2/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12/h1-2,7,11H,3-6,8H2
• InChIKey: NYCFEWFXXHEAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(furan-2-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-(2-furyl)-2-piperazin-1-ylethanone dihydrochloride

Database IDs

• PubChem SID: 162105804
• PubChem CID: 28264924

CALCULATED PROPERTIES

• Acid pKa: 15.296348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1417234
• LogD (pH = 7.4): -1.7617235
• Log P: -0.05328989
• Molar Refractivity: 53.0361 cm^3
• Polarizability: 20.631435 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.868

Product Information

• Purity: 95+%
• Salt Data: 2 HCl