4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol

• ChemBase ID: 130736
• Molecular Formular: C21H25ClFNO2
• Molecular Mass: 377.8801032
• Monoisotopic Mass: 377.15578495
• SMILES: c1cc(ccc1C(CCCN1CCC(CC1)(c1ccc(cc1)Cl)O)O)F
• Canonical SMILES: Fc1ccc(cc1)C(CCCN1CCC(CC1)(O)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2
• InChIKey: WNZBBTJFOIOEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
• Synonyms: (±)-4-(4-Chlorophenyl)-α-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol; Haloperidol metabolite II; 4-(4-Chlorophenyl)-α-(4-fluorophenyl)-4-hydroxy-1-piperidinebutanol; R 2572; Reduced Haloperidol; 还原氟哌啶醇; 氟哌啶醇代谢物 II

Database IDs

• CAS Number: 34104-67-1
• MDL Number: MFCD00055102
• PubChem SID: 162225014
• PubChem CID: 119265

CALCULATED PROPERTIES

• Acid pKa: 13.840034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5744517
• LogD (pH = 7.4): 2.2898362
• Log P: 3.5746782
• Molar Refractivity: 103.3209 cm^3
• Polarizability: 40.041653 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO: soluble10 mg/mL; Methanol
• Apperance: white solid; White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (HPLC)
• Grade: analytical standard

DETAILS

Sigma Aldrich - H102

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H102.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - R142400

Haloperidol Metabolite II

REFERENCES

• Cutroneo, P., et al.: J. Pharm. Biomed. Anal., 41, 333 (2006)
• Sheridan, R., et al.: J. Med. Chem., 50, 3173 (2006)
• Lee, I., et al.: Eur. J. Pharmacol., 578(2, 123 (2006)
• Entrena, J., et al.: Psychopharmacol., 205, 21 (2006)