1-methanesulfonylpiperidine-3-carboxylic acid

• ChemBase ID: 51267
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C7H13NO4S/c1-13(11,12)8-4-2-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: JYNPFTCJJVIWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonylpiperidine-3-carboxylic acid
• Synonyms: 1-(Methylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• CAS Number: 304026-07-1; 702670-29-9
• MDL Number: MFCD03830347
• PubChem SID: 162056030
• PubChem CID: 3623812

CALCULATED PROPERTIES

• Acid pKa: 3.8047745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5564635
• LogD (pH = 7.4): -4.119063
• Log P: -0.85887927
• Molar Refractivity: 46.0882 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: 107 - 109°C
• Partition Coefficient: -1.02
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%