6-chloro-10-[4-methyl(2H8)piperazin-1-yl]-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 164933
• Molecular Formular: C18H19ClN4
• Molecular Mass: 326.82326
• Monoisotopic Mass: 326.12982431
• SMILES: N1c2c(C(=Nc3c1ccc(c3)Cl)N1CCN(CC1)C)cccc2
• Canonical SMILES: CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2
• InChI: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
• InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-10-[4-methyl(^2H₈)piperazin-1-yl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 6-chloro-10-[4-methyl(^2H₈)piperazin-1-yl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: 8-Chloro-11-(4-methyl-1-piperazinyl-d8)-5H-dibenzo[b,e][1,4]diazepine; HF-1854-d8; Liponex-d8; Clozapine-d8

Database IDs

• PubChem SID: 162259067
• PubChem CID: 45038701

CALCULATED PROPERTIES

• Acid pKa: 15.900125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.541766
• LogD (pH = 7.4): 3.1230726
• Log P: 3.4002411
• Molar Refractivity: 97.3565 cm^3
• Polarizability: 35.861 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMSO; Ether
• Apperance: Yellow Solid
• Melting Point: 174-177°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C587502

An antipsychotic.A representative lot was 92% d8, 8% d7.

REFERENCES

• Stille, et al: Farnaco, Ed. Prat., 26, 603 (1971)
• Hane, J.M., et al.: Psychopharmacol. Bull., 24, 62 (1971)
• Meltzer, H.Y.: J. Clin. Psychiatry, 55, Suppl. B, 47 (1994)