1-(furan-2-ylmethyl)piperazine

• ChemBase ID: 25231
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: N1(Cc2occc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C9H14N2O/c1-2-9(12-7-1)8-11-5-3-10-4-6-11/h1-2,7,10H,3-6,8H2
• InChIKey: GQSSZKRUQKGOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)piperazine
• Synonyms: 1-(2-Furylmethyl)piperazine

Database IDs

• CAS Number: 59037-70-6
• MDL Number: MFCD01860842
• PubChem SID: 160988538
• PubChem CID: 764716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.717327
• LogD (pH = 7.4): -1.3909398
• Log P: 0.43896088
• Molar Refractivity: 47.747 cm^3
• Polarizability: 18.718998 Å^3
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.051

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%