5-(piperazin-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 17775
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(oc(cc1)C(=O)O)CN1CCNCC1
• Canonical SMILES: OC(=O)c1ccc(o1)CN1CCNCC1
• InChI: InChI=1S/C10H14N2O3/c13-10(14)9-2-1-8(15-9)7-12-5-3-11-4-6-12/h1-2,11H,3-7H2,(H,13,14)
• InChIKey: QXNDZAWPZXGMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(piperazin-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-Piperazin-1-ylmethyl-furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD07186544
• PubChem SID: 160981082
• PubChem CID: 3164607

CALCULATED PROPERTIES

• Acid pKa: 2.5972433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4740264
• LogD (pH = 7.4): -2.4665666
• Log P: -2.463303
• Molar Refractivity: 54.8807 cm^3
• Polarizability: 21.099035 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false