5-(4-methylpiperazin-1-yl)furan-2-carbaldehyde

• ChemBase ID: 310501
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(N2CCN(CC2)C)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)N1CCN(CC1)C
• InChI: InChI=1S/C10H14N2O2/c1-11-4-6-12(7-5-11)10-3-2-9(8-13)14-10/h2-3,8H,4-7H2,1H3
• InChIKey: BAGQYXPJHQGVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperazin-1-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-methylpiperazin-1-yl)furan-2-carbaldehyde
• Synonyms: 5-(4-methylpiperazin-1-yl)-2-furaldehyde

Database IDs

• MDL Number: MFCD06254664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21051368
• LogD (pH = 7.4): 0.743602
• Log P: 0.79044926
• Molar Refractivity: 54.7649 cm^3
• Polarizability: 20.253937 Å^3
• Polar Surface Area: 36.69 Å^2