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3-Pyridinepropanoic Acid
CAS: 3724-19-4 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3724-19-4
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
3-Pyridinepropanoic Acid
3-Pyridinepropionic acid
3-Pyridinepropanoic acid
3-Pyridylpropionic acid
3-(Pyridin-3-yl)propionic acid
3-(Pyridin-3-yl)propanoic acid
NSC 89720
3-(3-Pyridinyl)propanoic acid
3-(3′-Pyridyl)propionic acid
3-(3-Pyridyl)propionic acid
3-(3-Pyridyl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1cccnc1
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 50.19 Ų | RDKit |
| Physical Properties | LogP | 1.0988 | RDKit |
| molecular_mass | 151.17 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)CCC=1C=NC=CC1 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=WDGXIUUWINKTGP-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 160-162 °C @ Solvent: Ethanol | Legacy Database | |
| cas-name | 3-Pyridinepropanoic acid | Legacy Database | |
| Molar | Molar Refractivity | 40.193800000000024 | RDKit |
