1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 273786
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccccc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccccc1)C
• InChI: InChI=1S/C13H15NO3/c1-14-11(15)8-7-10(13(16)17)12(14)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,16,17)
• InChIKey: AHVBATBBFVYBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
• Synonyms: 1-methyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377674
• PubChem SID: 164329696
• PubChem CID: 17599129

CALCULATED PROPERTIES

• Acid pKa: 4.390024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11073023
• LogD (pH = 7.4): -1.6441468
• Log P: 1.2515275
• Molar Refractivity: 62.1243 cm^3
• Polarizability: 24.223242 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.107

Product Information

• Purity: 95%