4-(piperidin-3-yl)benzoic acid

• ChemBase ID: 800925
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(C(=O)O)ccc(cc1)C1CCCNC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h3-6,11,13H,1-2,7-8H2,(H,14,15)
• InChIKey: CBQKKABCNQVVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889942-43-2

CALCULATED PROPERTIES

• Acid pKa: 4.0856886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67107105
• LogD (pH = 7.4): -0.6584736
• Log P: -0.6582409
• Molar Refractivity: 58.6582 cm^3
• Polarizability: 22.575304 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%