CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | 416.3±45.0 °C |
| Melting Point | 245-246 |
| Solubility | >45.9 [ug/mL] (The mean of the results at pH 7.4) |
| LogP | 5.51 |
| LogS | -6.3 |
| Dissociation Constants | 9.16 |
| Collision Cross Section | 167.3 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated] |
| Other Experimental Properties | MW: 342.70. Crystals, mp 243-245 °C. Specific optical rotation at 23 °C = +37.9 deg (c = 2 in methanol). Solubility at room temperature (mg/ml): water 3.8; 0.1N HCl 0.51; 0.1N NaOH 0.002; ethanol 15.7; isopropyl alcohol 4.3; chloroform 110; acetone 1.1; N,N-dimethylformamide 88; dimethylsulfoxide 147; ethyl acetate 0.20; acetonitrile 0.85; methanolic 0.1N HCl 47; chloroform/methanol (1:1) 134. pKa (ethanol:water, 1:1 v/v): 8.5. density = 1.37 /Sertraline hydrochloride/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 306.2 g/mol |
|---|---|
| XLogP3 | 4.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 305.0738049 g/mol |
| Monoisotopic Mass | 305.0738049 g/mol |
| Topological Polar Surface Area | 12 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 322 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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
Sertraline is a member of the class of tetralins that is tetralin which is substituted at positions 1 and 4 by a methylamino and a 3,4-dichlorophenyl group, respectively (the S,S diastereoisomer). A selective serotonin-reuptake inhibitor (SSRI), it is administered orally as the hydrochloride salt as an antidepressant for the treatment of depression, obsessive-compulsive disorder, panic disorder and post-traumatic stress disorder. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a member of tetralins, a secondary amino compound and a dichlorobenzene. It is a conjugate base of a sertraline(1+). It derives from a hydride of a tetralin.