3-(piperidin-1-yl)benzoic acid

• ChemBase ID: 17470
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: c1(N2CCCCC2)cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
• InChIKey: FLQRORYAJSTYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(piperidin-1-yl)benzoic acid
• Synonyms: 3-Piperidin-1-yl-benzoic acid; 3-piperidinobenzoic acid; 1-(3-Carboxyphenyl)piperidine; 3-(Piperidin-1-yl)benzoic acid

Database IDs

• CAS Number: 77940-94-4
• MDL Number: MFCD06659081
• PubChem SID: 160980777
• PubChem CID: 2795552

CALCULATED PROPERTIES

• Acid pKa: 3.193972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.207535
• LogD (pH = 7.4): 0.014721376
• Log P: 1.2699858
• Molar Refractivity: 59.8848 cm^3
• Polarizability: 22.269361 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%