2-[(2S)-piperidin-2-yl]ethan-1-ol

• ChemBase ID: 176771
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1CCC[C@H](N1)CCO
• Canonical SMILES: OCC[C@@H]1CCCCN1
• InChI: InChI=1S/C7H15NO/c9-6-4-7-3-1-2-5-8-7/h7-9H,1-6H2/t7-/m0/s1
• InChIKey: PTHDBHDZSMGHKF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(2S)-piperidin-2-yl]ethanol
• Synonyms: (S)-2-(Piperidin-2-yl)ethanol; (2S)-2-Piperidineethanol; (-)-2-Piperidineethanol; (S)-2-(2-Hydroxyethyl)piperidine; (S)-2-Piperidineethanol

Database IDs

• CAS Number: 103639-57-2
• MDL Number: MFCDN/A8461N/A72
• PubChem SID: 164232681
• PubChem CID: 736379

CALCULATED PROPERTIES

• Acid pKa: 15.924531
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1343083
• LogD (pH = 7.4): -2.4691408
• Log P: 0.08711246
• Molar Refractivity: 37.6633 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 60-62°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - P481955

Useful in preparation of a novel class of pyrazolopyrimidines as inhibitors of protein and checkpoint kinases useful in treatment and prophylaxis of HCV infection and other diseases such as cancer.

REFERENCES

• Huirne, J., et al.: Lancet, 358, 1793 (2001)
• Randolph, J., et al.: J. Med. Chem., 47, 1085 (2001)
• Rowbottom, M., et al.: Bioorg. Med. Chem. Lett.,14, 2269 (2001)