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2-Piperidineacetic Acid, Α-Phenyl-
CAS: 19395-41-6 | C13H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19395-41-6
Molecular Formula:
C13H17NO2
Molecular Mass:
219.28 g/mol
Names and Synonyms:
2-Piperidineacetic Acid, Α-Phenyl-
2-Piperidineacetic acid, α-phenyl-
α-Phenyl-2-piperidineacetic acid
Ritalinic acid
Rilatinic acid
2-Phenyl-2-(piperidin-2-yl)acetic acid
2-Phenyl-2-piperidin-2-ylacetic acid
Identifiers:
SMILES:
O=C(O)C(c1ccccc1)C1CCCCN1
InChI:
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
Key Properties
Melting Point
248 °C (decomp)
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 | 219.28 g/mol | CAS Common Chemistry |
| 219.28399999999996 g/mol | RDKit | |
| 219.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C2NCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=INGSNVSERUZOAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 248 °C (decomp) | CAS Common Chemistry |
| Name | 2-Piperidineacetic acid, α-phenyl- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.9969 | RDKit |
| Molar Refractivity | 62.46050000000004 | RDKit |
