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Molecule
5-Amino-2-Methoxy-4-Pyridinecarboxylic Acid
CAS: 183741-91-5 · C7H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183741-91-5
- Molecular Formula
- C7H8N2O3
- Molecular Mass
- 168.15 g/mol
Identifiers
CAS Registry Number
183741-91-5
SMILES
COc1cc(C(=O)O)c(N)cn1
InChI Key
BFYPMZJYCXUXFW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,8H2,1H3,(H,10,11)
Names and Synonyms
- 5-Amino-2-Methoxy-4-Pyridinecarboxylic Acid Systematic Name
- 4-Pyridinecarboxylic acid, 5-amino-2-methoxy- Synonym
- 5-Amino-2-methoxy-4-pyridinecarboxylic acid Synonym
- 5-Amino-2-methoxyisonicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.15 g/mol | CAS Common Chemistry |
| 168.152 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 |
| 84.91 Ų | chempirical lib | |
| LogP | 0.3706000000000001 | RDKit |
| 0.3706 | RDKit | |
| Molar Refractivity | 42.160700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 168.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 168.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O3.
