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2-Aminonicotinic Acid
CAS: 5345-47-1 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5345-47-1
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.12599999999998 g/mol
Names and Synonyms:
2-Aminonicotinic Acid
3-Pyridinecarboxylic acid, 2-amino-
Nicotinic acid, 2-amino-
2-Amino-3-pyridinecarboxylic acid
2-Aminonicotinic acid
NSC 3049
2-Amino-3-carboxypyridine
Identifiers:
SMILES:
Nc1ncccc1C(=O)O
InChI:
InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=CN=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=KPIVDNYJNOPGBE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 308 °C (decomp) None | Legacy Database |
| cas-name | 2-Aminonicotinic acid None | Legacy Database |
| LogP | 0.3620000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 76.21 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.6087 | RDKit |
