3-(piperidin-4-yl)benzoic acid

• ChemBase ID: 800930
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(C(=O)O)cc(ccc1)C1CCNCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCNCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9,13H,4-7H2,(H,14,15)
• InChIKey: ICCKWGCLHGIEQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)benzoic acid
• IUPAC Traditional name: 3-(piperidin-4-yl)benzoic acid
• Synonyms: 3-Piperidin-4-yl-benzoic acid

Database IDs

• CAS Number: 766508-67-2

CALCULATED PROPERTIES

• Acid pKa: 4.033218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7475505
• LogD (pH = 7.4): -0.7364712
• Log P: -0.7361953
• Molar Refractivity: 58.7352 cm^3
• Polarizability: 22.57588 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%