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6-Amino-4-Methyl-3-Pyridinecarboxylic Acid
CAS: 179555-11-4 | C7H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
179555-11-4
Molecular Formula:
C7H8N2O2
Molecular Weight:
152.153 g/mol
Names and Synonyms:
6-Amino-4-Methyl-3-Pyridinecarboxylic Acid
3-Pyridinecarboxylic acid, 6-amino-4-methyl-
6-Amino-4-methyl-3-pyridinecarboxylic acid
2-Amino-5-carboxy-4-methylpyridine
6-Amino-4-methylnicotinic acid
2-Amino-4-methyl-5-pyridinecarboxylic acid
Identifiers:
SMILES:
Cc1cc(=N)[nH]cc1C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CN=C(N)C=C1C | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=FBKFFOOSODQYPO-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 6-Amino-4-methyl-3-pyridinecarboxylic acid | Legacy Database | |
| LogP | 0.5007900000000001 | RDKit | |
| Molecular | Molecular Weight | 152.153 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.058577496 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 76.94 Ų | RDKit |
| Molar | Molar Refractivity | 38.3437 | RDKit |
