(3S)-piperidin-3-ylmethanol

• ChemBase ID: 68121
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C(O)[C@@H]1CNCCC1
• Canonical SMILES: OC[C@H]1CCCNC1
• InChI: InChI=1S/C6H13NO/c8-5-6-2-1-3-7-4-6/h6-8H,1-5H2/t6-/m0/s1
• InChIKey: VUNPWIPIOOMCPT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-piperidin-3-ylmethanol
• IUPAC Traditional name: (3S)-piperidin-3-ylmethanol
• Synonyms: (S)-(Piperidin-3-yl)methanol; (S)-(Piperidin-3-yl)methanol; (S)-3-Hydroxymethylpiperidine; (3S)-3-Piperidinemethanol; (S)-3-Piperidinemethanol

Database IDs

• CAS Number: 144539-77-5
• MDL Number: MFCD10567175
• PubChem SID: 162033853
• PubChem CID: 853002

CALCULATED PROPERTIES

• Acid pKa: 15.431922
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5895507
• LogD (pH = 7.4): -2.8573127
• Log P: -0.3726614
• Molar Refractivity: 33.1369 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - P481970

(S)-3-Piperidinemethanol is used to study enzymic chemoselective and enantioselective acyl transfers in hydroxymethylpiperidines.

REFERENCES

• Lundell, K. et al.: Adv. Synth. Cat., 345, 790 (2003)