CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | Oil |
| Boiling Point | 150-165 °C at 2.00E+00 mm Hg |
| Melting Point | 161-162 |
| Solubility | 3060 mg/L (at 37 °C) |
| LogP | 3.27 |
| Stability/Shelf Life | Slowly darkens on exposure to light. Stable under ordinary conditions /Diphenhydramine hydrochloride/ |
| Dissociation Constants | 9.1 |
| Collision Cross Section | 161.7 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated] |
| Kovats Retention Index | 1870 1869 1873 1846 1852 1849 1849 1842 1841 1865 1865 1872 1868 1874 1890 1888 1857 1880 1870 1850 1870 1885 1885 1860 1855 1873 1864.8 1860.8 1847.5 1847.5 1873 1842 1865 1870 1860.5 |
| Other Experimental Properties | White, crystalline powder; odorless. ... Solutions practically neutral to litmus paper. /Diphenhydramine hydrochloride/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 255.35 g/mol |
|---|---|
| XLogP3 | 3.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 255.162314293 g/mol |
| Monoisotopic Mass | 255.162314293 g/mol |
| Topological Polar Surface Area | 12.5 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 211 |
| 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
Diphenhydramine is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.