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Molecule
4-Aminonicotinic Acid
CAS: 7418-65-7 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7418-65-7
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
7418-65-7
SMILES
N=c1cc[nH]cc1C(=O)O
InChI Key
IASBMUIXBJNMDW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10)
Names and Synonyms
- 4-Aminonicotinic Acid Synonym
- 3-Pyridinecarboxylic acid, 4-amino- Synonym
- Nicotinic acid, 4-amino- Synonym
- 4-Amino-3-pyridinecarboxylic acid Synonym
- 4-Aminonicotinic acid Synonym
- 4-Aminopyridine-3-carboxylic acid Synonym
- NSC 266130 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.12599999999998 g/mol | RDKit | |
| 138.126 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 |
| 0.1924 | RDKit | |
| Molar Refractivity | 33.6067 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 138.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
