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.