1-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 246179
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(CC(C(=O)O)CCC1=O)c1c(C)cccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1)c1ccccc1C
• InChI: InChI=1S/C13H15NO3/c1-9-4-2-3-5-11(9)14-8-10(13(16)17)6-7-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)
• InChIKey: CVISNZAZYIATQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-(2-methylphenyl)-6-oxopiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD17328144
• PubChem SID: 164302089
• PubChem CID: 55057651

CALCULATED PROPERTIES

• Acid pKa: 4.3326383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44460854
• LogD (pH = 7.4): -1.3003247
• Log P: 1.6386672
• Molar Refractivity: 62.6603 cm^3
• Polarizability: 24.1399 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%