1-methanesulfonylpiperidine-4-carboxylic acid

• ChemBase ID: 13464
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-6(3-5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: SUGDSKDKCOFIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonylpiperidine-4-carboxylic acid
• Synonyms: 1-(Methylsulphonyl)piperidine-4-carboxylic acid; 1-(Methylsulfonyl)piperidine-4-carboxylic acid; 1-(Methylsulfonyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 280772-00-1
• MDL Number: MFCD03821886
• PubChem SID: 160976771
• PubChem CID: 774012

CALCULATED PROPERTIES

• Acid pKa: 3.8219876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6957488
• LogD (pH = 7.4): -4.2669334
• Log P: -1.0147867
• Molar Refractivity: 46.2422 cm^3
• Polarizability: 18.890009 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 160 - 162 °C; 160-162°C
• Partition Coefficient: -1.02
• Hydrophobicity(logP): -0.936

Safety Information

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

Product Information

• Purity: > 95%; 95%; 95+%