1-methanesulfonylpiperidine-2-carboxylic acid

• ChemBase ID: 51266
• Molecular Formular: C7H13NO4S
• Molecular Mass: 207.24742
• Monoisotopic Mass: 207.0565289
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCCC1)C
• Canonical SMILES: OC(=O)C1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C7H13NO4S/c1-13(11,12)8-5-3-2-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
• InChIKey: FHJBZSSPDCFJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-methanesulfonylpiperidine-2-carboxylic acid
• Synonyms: 1-Methanesulfonyl-piperidine-2-carboxylic acid; 1-(Methylsulfonyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 1008975-54-9
• MDL Number: MFCD07357409
• PubChem SID: 162056029
• PubChem CID: 16227088

CALCULATED PROPERTIES

• Acid pKa: 3.3807218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6535888
• LogD (pH = 7.4): -3.9552999
• Log P: -0.5475917
• Molar Refractivity: 45.8322 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: 74 - 76°C
• Partition Coefficient: -0.402
• Hydrophobicity(logP): 0.57

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%