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3-Pyridineacetic Acid
CAS: 501-81-5 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-81-5
Molecular Formula:
C7H7NO2
Molecular Mass:
137.14 g/mol
Names and Synonyms:
3-Pyridineacetic Acid
3-Pyridineacetic acid
3-Pyridylacetic acid
Toneon
Coletin
Lessterol
Lioxone
Minedil
Piridil
Piristerol
2-(3-Pyridyl)acetic acid
α-(3-Pyridyl)acetic acid
Pyridin-3-ylacetic acid
2-(Pyridin-3-yl)acetic acid
3-Carboxymethylpyridine
NSC 70769
Identifiers:
SMILES:
O=C(O)Cc1cccnc1
InChI:
InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
Key Properties
Melting Point
144 °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 | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| 137.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WGNUNYPERJMVRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 3-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 |
