2-(piperidin-1-ylmethyl)benzoic acid

• ChemBase ID: 30957
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1c(CN2CCCCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCCC1
• InChI: InChI=1S/C13H17NO2/c15-13(16)12-7-3-2-6-11(12)10-14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-10H2,(H,15,16)
• InChIKey: SETGNIQLYMGVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)benzoic acid
• Synonyms: 2-Piperidin-1-ylmethyl-benzoic acid

Database IDs

• CAS Number: 917747-57-0
• MDL Number: MFCD08690199
• PubChem SID: 160994264
• PubChem CID: 23009684

CALCULATED PROPERTIES

• Acid pKa: 3.1289732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30912015
• LogD (pH = 7.4): -0.3120947
• Log P: -0.30819833
• Molar Refractivity: 63.9989 cm^3
• Polarizability: 24.492231 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false