5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 18532
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: c1(oc(cc1)CN1CCN(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H16N2O3/c1-12-4-6-13(7-5-12)8-9-2-3-10(16-9)11(14)15/h2-3H,4-8H2,1H3,(H,14,15)
• InChIKey: LGBIOVXCMFIYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(4-methylpiperazin-1-yl)methyl]-2-furoic acid; 5-(4-Methyl-piperazin-1-ylmethyl)-furan-2-carboxylic acid

Database IDs

• CAS Number: 865470-86-6
• MDL Number: MFCD08144739
• PubChem SID: 160981839
• PubChem CID: 5108469

CALCULATED PROPERTIES

• Acid pKa: 3.0149634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3300393
• LogD (pH = 7.4): -2.4286985
• Log P: -2.331624
• Molar Refractivity: 60.1754 cm^3
• Polarizability: 22.929955 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false