2-chloro-4-[(2,2,3,3,5,5,6,6-2H8)piperazin-1-yl]phenol

• ChemBase ID: 164574
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1c(c(cc(c1)N1CCNCC1)Cl)O
• Canonical SMILES: Oc1ccc(cc1Cl)N1CCNCC1
• InChI: InChI=1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)14)13-5-3-12-4-6-13/h1-2,7,12,14H,3-6H2
• InChIKey: FXECOYYRPDGOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]phenol
• IUPAC Traditional name: 2-chloro-4-[(2,2,3,3,5,5,6,6-^2H₈)piperazin-1-yl]phenol
• Synonyms: 2-Chloro-4-(1-piperazinyl-d8)phenol; 2-Chloro-4-piperazin-1-ylphenol-d8

Database IDs

• PubChem SID: 162258709
• PubChem CID: 71314803

CALCULATED PROPERTIES

• Acid pKa: 8.490453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1459972
• LogD (pH = 7.4): 0.36893973
• Log P: 1.1849189
• Molar Refractivity: 58.0277 cm^3
• Polarizability: 22.128395 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379667

A labelled metabolite of Nefazodone (N389100), a novel antidepressant.

REFERENCES

• Myol, R., et al.: Clin. Pharmacol. Ther., 37, 210 (1985)
• Haria, M., et al.: Drugs Aging, 4, 331 (1985)
• Kalgutkar, A., et al.: Drug Metab. Dispos., 33 243 (1985)