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Molecule
6-Amino-4-Methyl-3-Pyridinecarboxylic Acid
CAS: 179555-11-4 · C7H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 179555-11-4
- Molecular Formula
- C7H8N2O2
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
179555-11-4
SMILES
Cc1cc(=N)[nH]cc1C(=O)O
InChI Key
FBKFFOOSODQYPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11)
Names and Synonyms
- 6-Amino-4-Methyl-3-Pyridinecarboxylic Acid Synonym
- 3-Pyridinecarboxylic acid, 6-amino-4-methyl- Synonym
- 6-Amino-4-methyl-3-pyridinecarboxylic acid Synonym
- 2-Amino-5-carboxy-4-methylpyridine Synonym
- 6-Amino-4-methylnicotinic acid Synonym
- 2-Amino-4-methyl-5-pyridinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.153 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H2,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FBKFFOOSODQYPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-4-methyl-3-pyridinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.5007900000000001 | RDKit |
| 0.5008 | RDKit | |
| Molar Refractivity | 38.3437 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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.
External Resources
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MW = 152.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8N2O2.
