1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 244223
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(CC(C(=O)O)CCC1=O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C14H17NO3/c1-9-3-5-12(7-10(9)2)15-8-11(14(17)18)4-6-13(15)16/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,18)
• InChIKey: QIWHCQWAKVFTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-(3,4-dimethylphenyl)-6-oxopiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD17328177
• PubChem SID: 164300133
• PubChem CID: 55058181

CALCULATED PROPERTIES

• Acid pKa: 4.4175167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0366452
• LogD (pH = 7.4): -0.7223485
• Log P: 2.1520886
• Molar Refractivity: 67.7015 cm^3
• Polarizability: 25.89895 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%