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

• ChemBase ID: 117595
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(C(CN2CCNCC2)O)occc1
• Canonical SMILES: OC(c1ccco1)CN1CCNCC1
• InChI: InChI=1S/C10H16N2O2/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12/h1-2,7,9,11,13H,3-6,8H2
• InChIKey: UEEAIVAMUGLAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-(piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-(furan-2-yl)-2-(piperazin-1-yl)ethanol
• Synonyms: 1-(furan-2-yl)-2-(piperazin-1-yl)ethan-1-ol; 1-(2-furyl)-2-piperazin-1-ylethanol

Database IDs

• MDL Number: MFCD05228228
• PubChem SID: 162089464
• PubChem CID: 3275614

CALCULATED PROPERTIES

• Acid pKa: 13.05922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3419986
• LogD (pH = 7.4): -2.0181973
• Log P: -0.19137408
• Molar Refractivity: 53.7095 cm^3
• Polarizability: 21.18438 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.996
• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%; 95+%