CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | OILY LIQUID CONSISTING OF A MIXTURE OF CIS- & TRANS- ISOMERS |
|---|---|
| Odor | ODORLESS |
| Taste | BITTER |
| Boiling Point | 154-157 ºC at 0.03 mmHg |
| Melting Point | 185-191 ºC |
| Solubility | 31.6 mg/L (at 25 °C) |
| LogP | 4.29 |
| Stability/Shelf Life | DECOMP SLOWLY IN LIGHT, NONHYGROSCOPIC UP TO 75% RELATIVE HUMIDITY, RELATIVELY STABLE IN HEAT /HYDROCHLORIDE/ |
| Decomposition | When heated to decomposition it emits toxic fumes of nitroxides. |
| Dissociation Constants | 8.96 |
| Kovats Retention Index | 2231 2210 2210 2194 2210 2239 2226 2215 2217 2191.6 2219.1 2219.8 2242 2220 2235 2217 2232.1 |
| Other Experimental Properties | White crystalline solid, readily soluble in water, lower alcohols, and chloroform. /DOXEPIN HYDROCHLORIDE/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 279.4 g/mol |
|---|---|
| XLogP3 | 4.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 279.162314293 g/mol |
| Monoisotopic Mass | 279.162314293 g/mol |
| Topological Polar Surface Area | 12.5 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 363 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Doxepin is a dibenzooxepine that is 6,11-dihydrodibenzo[b,e]oxepine substituted by a 3-(dimethylamino)propylidene group at position 11. It is used as an antidepressant drug. It has a role as an antidepressant. It is a dibenzooxepine and a tertiary amino compound.