(3-{5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(2H3)methylamine hydrochloride

• ChemBase ID: 166424
• Molecular Formular: C18H22Cl2N2
• Molecular Mass: 337.28668
• Monoisotopic Mass: 336.11600407
• SMILES: C1Cc2c(N(c3c1ccc(c3)Cl)CCCNC)cccc2.Cl
• Canonical SMILES: CNCCCN1c2ccccc2CCc2c1cc(Cl)cc2.Cl
• InChI: InChI=1S/C18H21ClN2.ClH/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21;/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3;1H
• InChIKey: KMDDAZOLOSKTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(^2H₃)methylamine hydrochloride
• IUPAC Traditional name: (3-{5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)(^2H₃)methylamine hydrochloride
• Synonyms: 3-Chloro-10,11-dihydro-N-(methyl-d3)-5H-dibenz[b,f]azepine-5-propanamine Hydrochloride; Chlordesipramine-d3 Hydrochloride; Demethylchlorimipramine-d3 Hydrochloride; Norchlorimipramine-d3 Hydrochloride; Norclomipramine-d3 Hydrochloride; N-Desmethyl Clomipramine-d3 Hydrochloride

Database IDs

• PubChem SID: 162260557
• PubChem CID: 46781158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2799104
• LogD (pH = 7.4): 1.9725525
• Log P: 4.4995656
• Molar Refractivity: 90.1157 cm^3
• Polarizability: 34.625492 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Tan Solid
• Melting Point: 204-206°C

Safety Information

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

DETAILS

Toronto Research Chemicals - D291582

A labelled metabolite of Clomipramine.

REFERENCES

• McTavish, D., et al.: Drugs, 39, 136 (1990)
• Chauret, N., et al.: Drug Metab. Dispos., 25, 1130 (1990)
• Gex-Fabry, M., et al.: Ther. Drug Monit., 22, 701 (1990)
• Herrera, D., et al.: J. Clin. Pharmacol., 40, 1488 (1990)