CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | BP: 175-180 °C at 1 atm |
| Melting Point | 217 |
| Solubility | Freely Soluble |
| LogP | 5.2 |
| Stability/Shelf Life | Stable under recommended storage conditions. /Cyclobenzaprine hydrochloride/ |
| Decomposition | When headted to decomposistion it emits toxic fumes of /nitrogen oxides/ |
| Dissociation Constants | 9.69 |
| Collision Cross Section | 164.7 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 2248 2204 2248 |
| Other Experimental Properties | White to off-white crystalline powder from isopropanol. MP: 216-218 °C. Solubility in water: >20 g/100 mL. Freely soluble in methanol, ethanol; sparingly soluble in isopropanol; slightly soluble in chloroform, methylene chloride. Practically insoluble in hydrocarbons. UV max: 226, 295 nm (epsilon = 52300, 12000 /Cyclobenzaprine hydrochloride/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 275.4 g/mol |
|---|---|
| XLogP3 | 5.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 275.167399674 g/mol |
| Monoisotopic Mass | 275.167399674 g/mol |
| Topological Polar Surface Area | 3.2 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 365 |
| 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
Cyclobenzaprine is 5-Methylidene-5H-dibenzo[a,d]cycloheptene in which one of the hydrogens of the methylidene group is substituted by a 2-(dimethylamino)ethyl group. A centrally acting skeletal muscle relaxant, it is used as its hydrochloride salt in the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant, a tranquilizing drug and an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.