1-(4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid

• ChemBase ID: 22197
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: c1c(ccc(c1C)N1CC(CCC1)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO4S/c1-10-8-12(20(2,18)19)5-6-13(10)15-7-3-4-11(9-15)14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,17)
• InChIKey: QLPSKXHCJMTOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methanesulfonyl-2-methylphenyl)piperidine-3-carboxylic acid
• Synonyms: 1-[2-Methyl-4-(methylsulphonyl)phenyl]piperidine-3-carboxylic acid; 1-[(2-Methyl-4-methylsulfonyl)phenyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09038320
• PubChem SID: 160985504
• PubChem CID: 44118816

CALCULATED PROPERTIES

• Acid pKa: 3.7405376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15884256
• LogD (pH = 7.4): -1.6509029
• Log P: 1.4691002
• Molar Refractivity: 77.7593 cm^3
• Polarizability: 30.089415 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false