Back to Search
4-Pyridinepropanoic Acid, Β-Oxo-, Ethyl Ester
CAS: 26377-17-3 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26377-17-3
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
4-Pyridinepropanoic Acid, Β-Oxo-, Ethyl Ester
4-Pyridinepropanoic acid, β-oxo-, ethyl ester
4-Pyridinepropionic acid, β-oxo-, ethyl ester
Ethyl 3-(4-pyridyl)-3-oxopropionate
Isonicotinoylacetic acid ethyl ester
Ethyl isonicotinoylacetate
3-Oxo-3-pyridin-4-ylpropionic acid ethyl ester
Ethyl 3-oxo-3-(4-pyridyl)propionate
Ethyl β-oxo-4-pyridinepropanoate
Ethyl 3-oxo-3-(4-pyridinyl)propanoate
Ethyl 3-(pyridin-4-yl)-3-oxopropionate
3-Oxo-3-(pyridin-4-yl)propanoic acid ethyl ester
Ethyl 3-(pyridin-4-yl)-3-oxopropanoate
Ethyl 3-oxo-3-(4-pyridyl)propanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1ccncc1
InChI:
InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3
Key Properties
Boiling Point
80-82 °C @ Press: 0.03 Torr
CAS Common Chemistry
Melting Point
162 °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 | 193.20 g/mol | CAS Common Chemistry |
| 193.20200000000003 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Boiling Point | 80-82 °C @ Press: 0.03 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PCJNYGPKMQQCPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | 4-Pyridinepropanoic acid, β-oxo-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.260000000000005 Ų | RDKit |
| LogP | 1.2175 | RDKit |
| Molar Refractivity | 49.817500000000024 | RDKit |
