CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | 160-170 °C at 3.00E-01 mm Hg |
| Melting Point | 191.5-192 |
| Solubility | 0.294 mg/L |
| LogP | 5.19 |
| Dissociation Constants | 9.38 |
| Collision Cross Section | 174.3 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2397 2397 2415 2454 2419 2406 2430.1 2457 2405 2406 2448.5 2423.2 |
| Other Experimental Properties | Crystals from acetone-ether/methanol-ether. MW 351.31. MP 189-190 °C ...; also reported as crystals from acetone; mp 191-5-192 °C... Freely soluble in water, methanol, methylene chloride; practically insoluble in ethyl ether, benzene /Clomipramine hydrochloride/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 314.9 g/mol |
|---|---|
| XLogP3 | 5.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 314.1549764 g/mol |
| Monoisotopic Mass | 314.1549764 g/mol |
| Topological Polar Surface Area | 6.5 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 346 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Clomipramine is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It is functionally related to an imipramine. It is a conjugate base of a clomipramine(1+).