2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 237874
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1cc(Cl)ccc1)C
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1cccc(c1)Cl)C
• InChI: InChI=1S/C13H14ClNO3/c1-15-11(16)6-5-10(13(17)18)12(15)8-3-2-4-9(14)7-8/h2-4,7,10,12H,5-6H2,1H3,(H,17,18)
• InChIKey: WUWOUZOTTGCOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07377679
• PubChem SID: 164293784
• PubChem CID: 23345245

CALCULATED PROPERTIES

• Acid pKa: 4.0875053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4298952
• LogD (pH = 7.4): -1.2511821
• Log P: 1.8555722
• Molar Refractivity: 66.9291 cm^3
• Polarizability: 26.135735 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%