2-(piperidin-1-yl)benzoic acid

• ChemBase ID: 273986
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(c(N2CCCCC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1N1CCCCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
• InChIKey: TVEAZHOLMPKUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275762
• PubChem SID: 164329896
• PubChem CID: 737325

CALCULATED PROPERTIES

• Acid pKa: 4.7806883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5716962
• LogD (pH = 7.4): -0.17333896
• Log P: 2.5892386
• Molar Refractivity: 59.8848 cm^3
• Polarizability: 22.270683 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.918

Product Information

• Purity: 95%