2-{1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 45347
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: N1(Cc2oc(cc2)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C12H20N2O2/c1-10-2-3-12(16-10)9-14-6-5-13-8-11(14)4-7-15/h2-3,11,13,15H,4-9H2,1H3
• InChIKey: YZNRNRPOGGRSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-[(5-Methyl-2-furyl)methyl]-2-piperazinyl}ethanol

Database IDs

• MDL Number: MFCD05666759
• PubChem SID: 162050110
• PubChem CID: 2997030

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0719404
• LogD (pH = 7.4): -1.6268742
• Log P: 0.06814699
• Molar Refractivity: 63.7246 cm^3
• Polarizability: 24.789207 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -0.22
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false