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Molecule
3-Pyridinepropanoic Acid
CAS: 3724-19-4 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3724-19-4
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
3724-19-4
SMILES
O=C(O)CCc1cccnc1
InChI Key
WDGXIUUWINKTGP-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)
Names and Synonyms
- 3-Pyridinepropanoic Acid Systematic Name
- 3-Pyridinepropanoic acid Synonym
- 3-Pyridinepropionic acid Synonym
- 3-(3-Pyridyl)propanoic acid Synonym
- 3-(3-Pyridyl)propionic acid Synonym
- 3-(3′-Pyridyl)propionic acid Synonym
- 3-(3-Pyridinyl)propanoic acid Synonym
- NSC 89720 Synonym
- 3-(Pyridin-3-yl)propanoic acid Synonym
- 3-(Pyridin-3-yl)propionic acid Synonym
- 3-Pyridylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WDGXIUUWINKTGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-162 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Pyridinepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 1.0988 | RDKit |
| Molar Refractivity | 40.193800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
