1-methanesulfonylpiperidin-3-ol

• ChemBase ID: 51263
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: S(=O)(=O)(N1CC(O)CCC1)C
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C6H13NO3S/c1-11(9,10)7-4-2-3-6(8)5-7/h6,8H,2-5H2,1H3
• InChIKey: ZRWNGUJVDUBGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonylpiperidin-3-ol
• IUPAC Traditional name: 1-methanesulfonylpiperidin-3-ol
• Synonyms: 1-(Methylsulfonyl)-3-piperidinol

Database IDs

• CAS Number: 444606-08-0
• MDL Number: MFCD12185766
• PubChem SID: 162056026
• PubChem CID: 17918031

CALCULATED PROPERTIES

• Acid pKa: 14.83626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3124349
• LogD (pH = 7.4): -1.3124349
• Log P: -1.3124349
• Molar Refractivity: 41.3638 cm^3
• Polarizability: 17.082563 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%