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Ritalin
CAS: 298-59-9 | C14H20ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-59-9
Molecular Formula:
C14H20ClNO2
Molecular Mass:
269.77 g/mol
Names and Synonyms:
Ritalin
2-Piperidineacetic acid, α-phenyl-, methyl ester, hydrochloride (1:1)
2-Piperidineacetic acid, α-phenyl-, methyl ester, hydrochloride
Centedrin
Methylphenidate hydrochloride
Methyl α-phenyl-2-piperidineacetate hydrochloride
Ritalin
Ritalin Hydrochloride
Centedrine
Meridil
Metadate CD
Concerta
NSC 169868
Ritalin SR
Medikinet
Ritalin LA
Quillivant XR
Identifiers:
SMILES:
COC(=O)C(c1ccccc1)C1CCCCN1.Cl
InChI:
InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H
Key Properties
Melting Point
224-226 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.77 g/mol | CAS Common Chemistry |
| 269.77199999999993 g/mol | RDKit | |
| 269.11825656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C(C=1C=CC=CC1)C2NCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO2.ClH/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12;/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JUMYIBMBTDDLNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C | CAS Common Chemistry |
| Name | Ritalin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 2.5071000000000008 | RDKit |
| Molar Refractivity | 74.08870000000005 | RDKit |
