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4-Pyridineacetic Acid
CAS: 28356-58-3 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28356-58-3
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
4-Pyridineacetic Acid
4-Pyridineacetic acid
4-Pyridylacetic acid
4-Carboxymethylpyridine
(4-Pyridinyl)acetic acid
2-(Pyridin-4-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1ccncc1
InChI:
InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10)
Key Properties
Melting Point
141 °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 | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c9-7(10)5-6-1-3-8-4-2-6/h1-4H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PAEXAIBDCHBNDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141 °C (decomp) | CAS Common Chemistry |
| Name | 4-Pyridineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 0.7087000000000001 | RDKit |
| Molar Refractivity | 35.576800000000006 | RDKit |
