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40572-71-2

40572-71-2 structural image
Product Name: L-THREO-METHYLPHENIDATE HYDROCHLORIDE
Formula: C14H19NO2
Synonyms: (2S,2′S)-(−)-threo-Methyl α-phenyl-α-(2-piperidyl)acetate hydrochloride;L-Ritalin hydrochloride
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Color/Form Crystals from ethanol (aqueous)
Boiling Point BP: 135 to 137 °C at 0.6 mm Hg
Melting Point 74-75 °C
Solubility 1255mg/L
LogP log Kow = 0.20 at pH 7.2
Stability/Shelf Life Stable under recommended storage conditions.
Decomposition When heated to decomposition it emits toxic fumes of nitroxides.
Dissociation Constants pKa = 8.9
Collision Cross Section 154.2 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Kovats Retention Index 1725 1705 1704 1715 1742 1737 1735.2 1695 1704 1705 1780 1710 1737 1715 1715
Other Experimental Properties Crystals. MP: 224-226 °C. pKa 8.9. Freely soluble in water, methanol; soluble in alcohol; slightly soluble in chloroform, acetone. Solutions are acid to litmus. /Methylphenidate hydrochloride/

COMPUTED DESCRIPTORS

Molecular Weight 233.31 g/mol
XLogP3 0.2
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 4
Exact Mass 233.141578849 g/mol
Monoisotopic Mass 233.141578849 g/mol
Topological Polar Surface Area 38.3 Ų
Heavy Atom Count 17
Formal Charge 0
Complexity 249
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 2
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Methyl phenyl(piperidin-2-yl)acetate is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester.

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