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42399-41-7

42399-41-7 structural image
Product Name: Diltiazem
Formula: C22H26N2O4S
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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.

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