CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | White crystalline powder |
| Boiling Point | Decomposes |
| Melting Point | 187-188 |
| Solubility | 465 mg/L |
| LogP | 2.8 |
| Stability/Shelf Life | Intact vials should be stored under refrigeration and protected from freezing. Diltiazem HCl may be stored for up to one month at room temp but should then be destroyed. /Diltiazem HCl/ |
| Optical Rotation | Mol wt 450.99. Fine needles from ethanol-isopropanol, mp 207.5-212 °C. Odorless, with a bitter taste. Specific optical rotation at 24 °C for D (sodium) line = +98.3 plus or minus 1.4 deg (c = 1.002 in methanol). Freely soluble in water, methanol, chloroform, formic acid. Slightly soluble in absolute ethanol. Practically insoluble in benzene. Insoluble in ether /Hydrochloride/ |
| Caco2 Permeability | -4.38 |
| Dissociation Constants | 8.02 |
| Collision Cross Section | 197.8 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
COMPUTED DESCRIPTORS
| Molecular Weight | 414.5 g/mol |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 414.16132849 g/mol |
| Monoisotopic Mass | 414.16132849 g/mol |
| Topological Polar Surface Area | 84.4 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 565 |
| 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
Diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a calcium channel blocker, a vasodilator agent and an antihypertensive agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.