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Imidazo[1,2-A]Pyridine-3-Acetic Acid
CAS: 17745-04-9 | C9H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17745-04-9
- Molecular Formula
- C9H8N2O2
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
17745-04-9
SMILES
O=C(O)Cc1cnc2ccccn12
InChI Key
ZVBVKRNOISRONE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2/c12-9(13)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6H,5H2,(H,12,13)
Names and Synonyms
- Imidazo[1,2-A]Pyridine-3-Acetic Acid Synonym
- Imidazo[1,2-a]pyridine-3-acetic acid Synonym
- 2-(Imidazolo[1,2-a]pyridin-3-yl)acetic acid Synonym
- 2-(Imidazo[1,2-a]pyridin-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CN=C2C=CC=CN21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c12-9(13)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVBVKRNOISRONE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Imidazo[1,2-a]pyridine-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| 54.6 Ų | RDKit | |
| 52.67 Ų | chempirical lib | |
| LogP | 0.9614 | RDKit |
| Molar Refractivity | 46.53180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 176.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
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
Related
Related molecules
Other compounds with formula C9H8N2O2.
