2-(piperazin-1-yl)(2H4)ethan-1-ol

• ChemBase ID: 170119
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C1NCCN(C1)CCO
• Canonical SMILES: OCCN1CCNCC1
• InChI: InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
• InChIKey: WFCSWCVEJLETKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-(piperazin-1-yl)(^2H₄)ethanol
• Synonyms: 1-Piperazineethanol-d4; 2-(1-Piperazinyl)ethanol-d4; N-(2'-Hydroxyethyl)piperazine-d4; NSC 26884-d4; NSC 38969-d4; NSC 60706-d4; N-(2-Hydroxyethyl)piperazine-d4

Database IDs

• CAS Number: 1160357-16-3
• PubChem SID: 164226029
• PubChem CID: 46783607

CALCULATED PROPERTIES

• Acid pKa: 15.593101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3200088
• LogD (pH = 7.4): -2.9661326
• Log P: -1.0358609
• Molar Refractivity: 37.0358 cm^3
• Polarizability: 14.724356 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Brown Liquid

DETAILS

Toronto Research Chemicals - H825272

Reagent used in the synthesis of labelled Flupentixol

REFERENCES

• Boschelli, D., et al.: Bioorg. Med. Chem. Lett., 19, 3623 (2009)
• Lemaitre, S., et al.: Bioorg. Med. Chem., 17, 2607 (2009)
• Preobrazhenskaya, M., et al.: J. Med. Chem., 52, 189 (2009)