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Molecule
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
Identifiers
CAS Registry Number
26377-17-3
SMILES
CCOC(=O)CC(=O)c1ccncc1
InChI Key
PCJNYGPKMQQCPX-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3
Names and Synonyms
- 4-Pyridinepropanoic Acid, Β-Oxo-, Ethyl Ester Synonym
- 4-Pyridinepropanoic acid, β-oxo-, ethyl ester Synonym
- 4-Pyridinepropionic acid, β-oxo-, ethyl ester Synonym
- Ethyl 3-(4-pyridyl)-3-oxopropionate Synonym
- Isonicotinoylacetic acid ethyl ester Synonym
- Ethyl isonicotinoylacetate Synonym
- 3-Oxo-3-pyridin-4-ylpropionic acid ethyl ester Synonym
- Ethyl 3-oxo-3-(4-pyridyl)propionate Synonym
- Ethyl β-oxo-4-pyridinepropanoate Synonym
- Ethyl 3-oxo-3-(4-pyridinyl)propanoate Synonym
- Ethyl 3-(pyridin-4-yl)-3-oxopropionate Synonym
- 3-Oxo-3-(pyridin-4-yl)propanoic acid ethyl ester Synonym
- Ethyl 3-(pyridin-4-yl)-3-oxopropanoate Synonym
- Ethyl 3-oxo-3-(4-pyridyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.20200000000003 g/mol | RDKit | |
| 193.202 g/mol | RDKit | |
| 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 |
| 56.26 Ų | RDKit | |
| 55.73 Ų | chempirical lib | |
| LogP | 1.2175 | RDKit |
| Molar Refractivity | 49.817500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 193.073893212 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 0.03 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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60
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
