1-benzoylpiperidine-2-carboxylic acid

• ChemBase ID: 45888
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-12(10-6-2-1-3-7-10)14-9-5-4-8-11(14)13(16)17/h1-3,6-7,11H,4-5,8-9H2,(H,16,17)
• InChIKey: KSWNBXOCSNHTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzoylpiperidine-2-carboxylic acid
• Synonyms: 1-Benzoyl-2-piperidinecarboxylic acid; 1-benzoylpiperidine-2-carboxylic acid

Database IDs

• CAS Number: 78348-46-6
• MDL Number: MFCD02211013
• PubChem SID: 162050651
• PubChem CID: 358299

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.0833957
• LogD (pH = 7.4): -1.462971
• Log P: 1.811544
• Molar Refractivity: 62.9017 cm^3
• Polarizability: 24.014345 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.773164
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.722

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%