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

• ChemBase ID: 10930
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1cc(oc1CN1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CN1CCCCC1
• InChI: InChI=1S/C11H15NO3/c13-11(14)10-5-4-9(15-10)8-12-6-2-1-3-7-12/h4-5H,1-3,6-8H2,(H,13,14)
• InChIKey: FOMTWLBLESUJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-(piperidin-1-ylmethyl)furan-2-carboxylic acid; 5-(piperidin-1-ylmethyl)-2-furoic acid; 5-Piperidin-1-ylmethylfuran-2-carboxylic acid

Database IDs

• CAS Number: 301353-36-6
• MDL Number: MFCD00455269
• PubChem SID: 160974237
• PubChem CID: 653379

CALCULATED PROPERTIES

• Acid pKa: 2.6537583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3277345
• LogD (pH = 7.4): -1.3636314
• Log P: -1.3284459
• Molar Refractivity: 56.2673 cm^3
• Polarizability: 21.400454 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%