2-[4-(3-chloropropyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 164610
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C1N(CCN(C1)CCCCl)CCO
• Canonical SMILES: OCCN1CCN(CC1)CCCCl
• InChI: InChI=1S/C9H19ClN2O/c10-2-1-3-11-4-6-12(7-5-11)8-9-13/h13H,1-9H2
• InChIKey: PPXLQETZAQHSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-chloropropyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-chloropropyl)piperazin-1-yl]ethanol
• Synonyms: 4-(3-Chloropropyl)-1-piperazineethanol

Database IDs

• CAS Number: 57227-28-8
• PubChem SID: 162258745
• PubChem CID: 11820324

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6235151
• LogD (pH = 7.4): -0.8498515
• Log P: 0.07163662
• Molar Refractivity: 56.5392 cm^3
• Polarizability: 22.07673 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379775

Fluphenazine intermediate.

REFERENCES

• Makovec, F., et al.: Eur. J. Med. Chem., 14, 447 (1979)