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4-Aminonicotinic Acid
CAS: 7418-65-7 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7418-65-7
Molecular Formula:
C6H6N2O2
Molecular Mass:
138.13 g/mol
Names and Synonyms:
4-Aminonicotinic Acid
3-Pyridinecarboxylic acid, 4-amino-
Nicotinic acid, 4-amino-
4-Amino-3-pyridinecarboxylic acid
4-Aminonicotinic acid
4-Aminopyridine-3-carboxylic acid
NSC 266130
Identifiers:
SMILES:
N=c1cc[nH]cc1C(=O)O
InChI:
InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
Key Properties
Melting Point
328 °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 | 138.13 g/mol | CAS Common Chemistry |
| 138.12599999999998 g/mol | RDKit | |
| 138.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=IASBMUIXBJNMDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 328 °C (decomp) | CAS Common Chemistry |
| Name | 4-Aminonicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.94 Ų | RDKit |
| LogP | 0.19237000000000015 | RDKit |
| Molar Refractivity | 33.6067 | RDKit |
