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

• ChemBase ID: 172207
• Molecular Formular: C18H19Cl2N3O
• Molecular Mass: 364.26896
• Monoisotopic Mass: 363.0905176
• SMILES: C1(=Nc2c(Oc3c1cc(cc3)Cl)cccc2)N1CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C18H18ClN3O.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H
• InChIKey: JSXBVMKACNEMKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-10-[4-methyl(^2H₈)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene hydrochloride
• IUPAC Traditional name: 13-chloro-10-[4-methyl(^2H₈)piperazin-1-yl]-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene hydrochloride
• Synonyms: 2-Chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine-d8 Hydrochloride; Oxilapine-d8 Hydrochloride; CL-62362-d8 Hydrochloride; S-805-d8 Hydrochloride; SUM-3170-d8 Hydrochloride; Loxapine-d8 Hydrochloride

Database IDs

• CAS Number: 1246820-19-8
• PubChem SID: 164228117
• PubChem CID: 71749744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7827977
• LogD (pH = 7.4): 3.25769
• Log P: 3.4606025
• Molar Refractivity: 95.1111 cm^3
• Polarizability: 35.46154 Å^3
• Polar Surface Area: 28.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 160-164°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - L472752

A D2/D4-Dopamine receptor antagonist. A serotonergic receptor antagonist. A dibenzoxazepine antipsychotic agent.

REFERENCES

• Shen, Y., et al.: J. Biol. Chem., 268, 18200 (1993)
• Fiorella, D., et al.: Psychopharmacology, 121, 347 (1993)
• Glusa, E., et al.: Br. J. Pharmacol., 130, 692 (2000)