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

• ChemBase ID: 18531
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(oc(cc1)CN1CCC(CC1)C)C(=O)O
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H17NO3/c1-9-4-6-13(7-5-9)8-10-2-3-11(16-10)12(14)15/h2-3,9H,4-8H2,1H3,(H,14,15)
• InChIKey: PBBKTCULMQMPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 883543-32-6
• MDL Number: MFCD08144738
• PubChem SID: 160981838
• PubChem CID: 6490300

CALCULATED PROPERTIES

• Acid pKa: 2.663234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.040997
• LogD (pH = 7.4): -1.065047
• Log P: -1.041342
• Molar Refractivity: 60.8159 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