2-[1-(2H3)methylpiperidin-2-yl]ethan-1-ol

• ChemBase ID: 173965
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1CN(C(CC1)CCO)C
• Canonical SMILES: OCCC1CCCCN1C
• InChI: InChI=1S/C8H17NO/c1-9-6-3-2-4-8(9)5-7-10/h8,10H,2-7H2,1H3
• InChIKey: OVMRRCXDBKEQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(^2H₃)methylpiperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(^2H₃)methylpiperidin-2-yl]ethanol
• Synonyms: 2-(2-Hydroxyethyl)-1-methylpiperidine-d3; 1-Methyl-2-piperidineethanol-d3; NSC 75616-d3; 1-Methylpiperidine-2-ethanol-d3

Database IDs

• PubChem SID: 164229875
• PubChem CID: 71750453

CALCULATED PROPERTIES

• Acid pKa: 15.924143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9453044
• LogD (pH = 7.4): -1.7691264
• Log P: 0.4701604
• Molar Refractivity: 42.958 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - M320707

Labelled Thioridazine intermediate.

REFERENCES

• Anderson, F., et al.: Anti-Canc. Drug Des., 15, 119 (2000)