4-(piperidin-1-yl)benzoic acid

• ChemBase ID: 12725
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2ccc(C(=O)O)cc2)CCCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)
• InChIKey: DGJNUESQBVPXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(piperidin-1-yl)benzoic acid
• Synonyms: 4-piperidinobenzoic acid; 4-piperidin-1-ylbenzoic acid; 4-Piperidinobenzenecarboxylic acid; 1-(4-Carboxyphenyl)piperidine; 4-(Piperidin-1-yl)benzoic acid; 4-PIPERIDIN-1-YL-BENZOIC ACID

Database IDs

• CAS Number: 22090-24-0
• MDL Number: MFCD00587602
• PubChem SID: 160976032
• PubChem CID: 764599

CALCULATED PROPERTIES

• Acid pKa: 4.8526692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7136782
• LogD (pH = 7.4): -0.041132916
• Log P: 2.3105278
• Molar Refractivity: 59.8848 cm^3
• Polarizability: 22.268642 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-219°C; 223 - 225°C; 228 - 230 °C
• Hydrophobicity(logP): 2.918

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%