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

• ChemBase ID: 164822
• Molecular Formular: C19H24Cl2N2
• Molecular Mass: 351.31326
• Monoisotopic Mass: 350.13165414
• SMILES: C1Cc2c(N(c3c1ccc(c3)Cl)CCCN(C)C)cccc2.Cl
• Canonical SMILES: CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C.Cl
• InChI: InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H
• InChIKey: WIMWMKZEIBHDTH-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)bis(^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)bis(^2H₃)methylamine hydrochloride
• Synonyms: 3-Chloro-10,11-dihydro-N,N-(dimethyl-d6)-5H-dibenz[b,f]azepine-5-propanamine Hydrochloride; 3-Chloro-5-[3-(dimethylamino-d6)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine Hydrochloride; Chlorimipramine-d6 Hydrochloride; Anafranil-d6; Clomicalm-d6; Clomipramine-d6 Hydrochloride

Database IDs

• PubChem SID: 162258956
• PubChem CID: 46781048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5952891
• LogD (pH = 7.4): 3.087254
• Log P: 4.8826137
• Molar Refractivity: 95.4104 cm^3
• Polarizability: 36.47075 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Water
• Apperance: White to Off-White Solid
• Melting Point: 189-190°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C587052

Serotonin reuptake inhibitor. Antidepressant; antiobsessional agent.

REFERENCES

• Peters, M.D., et al.: Clin. Pharm., 9, 165 (1990)
• Adamczyk, M., et al.: Ther. Drug Monit., 17, 371 (1990)
• Poolsup, N., et al.: J. Clin. Pharm. Ther., 25, 197 (1990)
• Bose, D., et al.: J. Pharmacol. Toxicol. Methods, 52, 323 (1990)