1-(2-methylbenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 13304
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1C(CCN(C1)C(=O)c1c(cccc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C14H17NO3/c1-10-4-2-3-5-12(10)13(16)15-8-6-11(7-9-15)14(17)18/h2-5,11H,6-9H2,1H3,(H,17,18)
• InChIKey: ZDLGPPDQCGOJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylbenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylbenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-Methyl-benzoyl)-piperidine-4-carboxylic acid; 1-(2-methylbenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 401581-31-5
• MDL Number: MFCD03015381
• PubChem SID: 160976611
• PubChem CID: 754891

CALCULATED PROPERTIES

• Acid pKa: 4.251763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.587902
• LogD (pH = 7.4): -1.1398399
• Log P: 1.8577703
• Molar Refractivity: 68.3529 cm^3
• Polarizability: 25.774954 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 0.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%