1-(furan-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 45629
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N1(C(=O)c2occc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C11H13NO4/c13-10(9-4-2-6-16-9)12-5-1-3-8(7-12)11(14)15/h2,4,6,8H,1,3,5,7H2,(H,14,15)
• InChIKey: JJTYFIFTNRNBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(2-furoyl)piperidine-3-carboxylic acid; 1-(2-Furoyl)-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD02678422
• PubChem SID: 162050392
• PubChem CID: 4713638

CALCULATED PROPERTIES

• Acid pKa: 4.1634974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7927876
• LogD (pH = 7.4): -2.4974551
• Log P: 0.560503
• Molar Refractivity: 55.5486 cm^3
• Polarizability: 20.987507 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%