CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Crystals |
| Boiling Point | 410.26°C (rough estimate) |
| Melting Point | 196-197 |
| Solubility | freely soluble in water |
| LogP | 4.92 |
| LogS | -4.39 |
| Stability/Shelf Life | Following the date of manufacture, amitriptyline hydrochloride preparations have expiration dates of 3-5 years depending on the manufacturer and dosage form. |
| Decomposition | When heated to decomposition it emits toxic fumes of /nitrogen oxides/ |
| Ionization Efficiency | Positive |
| Dissociation Constants | 9.49 |
| Collision Cross Section | 167.2 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2208 2194 2181 2179 2169 2179 2187 2192 2162 2190 2182 2188 2194 2201 2236 2195 2220 2185 2200 2196 2185.7 2187.9 2162 2174 2179 2181 2181 2191 2200 2200 2209 2204 2162 2210 2210 2196 2199.1 2222.6 2200 2208 2190 2190 2212.5 |
| Other Experimental Properties | Minute crystals. MP: 196-197 °C. UV max (methanol): 240 nm (epsilon 13800). pKa 9.4. Freely soluble in water, chloroform, alcohol; insoluble in ether /Amitriptyline hydrochloride/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 277.4 g/mol |
|---|---|
| XLogP3 | 5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 277.183049738 g/mol |
| Monoisotopic Mass | 277.183049738 g/mol |
| Topological Polar Surface Area | 3.2 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 331 |
| 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
Amitriptyline is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(dimethylamino)propylidene group at position 5. It has a role as an adrenergic uptake inhibitor, an antidepressant, an environmental contaminant, a xenobiotic and a tropomyosin-related kinase B receptor agonist. It is a tertiary amine and a carbotricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.