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3-Aminopicolinic Acid
CAS: 1462-86-8 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1462-86-8
Molecular Formula:
C6H6N2O2
Molecular Weight:
138.126 g/mol
Names and Synonyms:
3-Aminopicolinic Acid
2-Pyridinecarboxylic acid, 3-amino-
Picolinic acid, 3-amino-
3-Amino-2-pyridinecarboxylic acid
3-Aminopicolinic acid
3-Amino-2-carboxypyridine
3-Amino-2-picolinic acid
Identifiers:
SMILES:
Nc1cccnc1C(=O)O
InChI:
InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.126 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3620000000000001 | RDKit |
| molecular_mass | 138.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NC=CC=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2O2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,7H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=BOOMHTFCWOJWFO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 210 °C None | Legacy Database |
| cas-name | 3-Aminopicolinic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.6087 | RDKit |
