2-(piperidine-1-carbonyl)benzoic acid

• ChemBase ID: 234368
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCCCC1
• InChI: InChI=1S/C13H15NO3/c15-12(14-8-4-1-5-9-14)10-6-2-3-7-11(10)13(16)17/h2-3,6-7H,1,4-5,8-9H2,(H,16,17)
• InChIKey: BIUIFJPSZVWHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(piperidine-1-carbonyl)benzoic acid
• Synonyms: 2-(piperidin-1-ylcarbonyl)benzoic acid

Database IDs

• CAS Number: 20320-44-9
• MDL Number: MFCD00443957
• PubChem SID: 164290278
• PubChem CID: 30108

CALCULATED PROPERTIES

• Acid pKa: 3.6566546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.061578326
• LogD (pH = 7.4): -1.5432677
• Log P: 1.7791873
• Molar Refractivity: 64.328 cm^3
• Polarizability: 23.988401 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%