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

• ChemBase ID: 33764
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(oc(cc1)CN1C(C)CCCC1)C(=O)O
• Canonical SMILES: CC1CCCCN1Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H17NO3/c1-9-4-2-3-7-13(9)8-10-5-6-11(16-10)12(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)
• InChIKey: XTYBWMHGFSKJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(2-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(2-Methylpiperidin-1-yl)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD09049636
• PubChem SID: 160997071
• PubChem CID: 16777187

CALCULATED PROPERTIES

• Acid pKa: 2.6451232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9115102
• LogD (pH = 7.4): -0.931519
• Log P: -0.9117497
• Molar Refractivity: 60.6861 cm^3
• Polarizability: 23.233446 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false