1-[(5-methylfuran-2-yl)methyl]piperazine

• ChemBase ID: 26839
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: c1(oc(cc1)C)CN1CCNCC1
• Canonical SMILES: Cc1ccc(o1)CN1CCNCC1
• InChI: InChI=1S/C10H16N2O/c1-9-2-3-10(13-9)8-12-6-4-11-5-7-12/h2-3,11H,4-8H2,1H3
• InChIKey: YJXYDJCNUAXWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylfuran-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(5-methylfuran-2-yl)methyl]piperazine
• Synonyms: 1-[(5-Methyl-2-furyl)methyl]piperazine

Database IDs

• CAS Number: 873433-11-5
• MDL Number: MFCD07612572
• PubChem SID: 160990146
• PubChem CID: 16640527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.521917
• LogD (pH = 7.4): -1.1942174
• Log P: 0.6385222
• Molar Refractivity: 52.8967 cm^3
• Polarizability: 20.485016 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