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5-Amino-2-Methoxy-4-Pyridinecarboxylic Acid
CAS: 183741-91-5 | C7H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183741-91-5
Molecular Formula:
C7H8N2O3
Molecular Mass:
168.15 g/mol
Names and Synonyms:
5-Amino-2-Methoxy-4-Pyridinecarboxylic Acid
4-Pyridinecarboxylic acid, 5-amino-2-methoxy-
5-Amino-2-methoxy-4-pyridinecarboxylic acid
5-Amino-2-methoxyisonicotinic acid
Identifiers:
SMILES:
COc1cc(C(=O)O)c(N)cn1
InChI:
InChI=1S/C7H8N2O3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,8H2,1H3,(H,10,11)
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 | 168.15 g/mol | CAS Common Chemistry |
| 168.152 g/mol | RDKit | |
| 168.053492116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=NC=C1N)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,8H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BFYPMZJYCXUXFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-methoxy-4-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.44 Ų | RDKit |
| LogP | 0.3706000000000001 | RDKit |
| Molar Refractivity | 42.160700000000006 | RDKit |
