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

• ChemBase ID: 22198
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: c1c(ccc(c1C)N1C(CCCC1)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)C1CCCCN1c1ccc(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO4S/c1-10-9-11(20(2,18)19)6-7-12(10)15-8-4-3-5-13(15)14(16)17/h6-7,9,13H,3-5,8H2,1-2H3,(H,16,17)
• InChIKey: AXEQXXXPDXAHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09038321
• PubChem SID: 160985505
• PubChem CID: 44118817

CALCULATED PROPERTIES

• Acid pKa: 3.6273084
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10630831
• LogD (pH = 7.4): -1.3579923
• Log P: 1.9753253
• Molar Refractivity: 77.5033 cm^3
• Polarizability: 30.088902 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C

Safety Information

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