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128196-01-0

128196-01-0 structural image
Product Name: Escitalopram
Formula: C20H21FN2O
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 147-152C
Solubility Sparingly soluble
LogP 1.34
Stability/Shelf Life Stable under recommended storage conditions. /Escitalopram oxalate/
Optical Rotation Specific optical rotation: +12.33 deg at 25 °C/D (c = 1 in methanol)
Dissociation Constants 9.5
Other Experimental Properties Fine white to slightly yellow powder. Crystals from acetone. MP: 147-148 °C. Specific optical rotation: +12.31 deg at 25 °C/D (c = 1 in methanol). Freely soluble in methanol, DMSO; soluble in isotonic saline; sparingly soluble in water, ethanol. slightly soluble in ethyl acetate; insoluble in heptane /Escitalopram oxalate/

COMPUTED DESCRIPTORS

Molecular Weight 324.4 g/mol
XLogP3 3.2
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 5
Exact Mass 324.16379146 g/mol
Monoisotopic Mass 324.16379146 g/mol
Topological Polar Surface Area 36.3 Ų
Heavy Atom Count 24
Formal Charge 0
Complexity 466
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
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

Escitalopram is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.

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