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Molecule
Imidazo[1,2-A]Pyridine-3-Carboxylic Acid
CAS: 6200-60-8 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6200-60-8
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
6200-60-8
SMILES
O=C(O)c1cnc2ccccn12
InChI Key
DOGXPDFZEQXZDS-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-5-9-7-3-1-2-4-10(6)7/h1-5H,(H,11,12)
Names and Synonyms
- Imidazo[1,2-A]Pyridine-3-Carboxylic Acid Synonym
- Imidazo[1,2-a]pyridine-3-carboxylic acid Synonym
- NSC 305198 Synonym
- NSC 305199 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN=C2C=CC=CN21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-8(12)6-5-9-7-3-1-2-4-10(6)7/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DOGXPDFZEQXZDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244-245 °C (decomp) | CAS Common Chemistry |
| Name | Imidazo[1,2-a]pyridine-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| 54.6 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | 1.0324999999999998 | RDKit |
| 1.0325 | RDKit | |
| Molar Refractivity | 42.15130000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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.
External Resources
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MW = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
