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3-Bromoimidazo[1,2-A]Pyridine-6-Carboxylic Acid
CAS: 886362-00-1 | C8H5BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
886362-00-1
Molecular Formula:
C8H5BrN2O2
Molecular Mass:
241.04 g/mol
Names and Synonyms:
3-Bromoimidazo[1,2-A]Pyridine-6-Carboxylic Acid
Imidazo[1,2-a]pyridine-6-carboxylic acid, 3-bromo-
3-Bromoimidazo[1,2-a]pyridine-6-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2ncc(Br)n2c1
InChI:
InChI=1S/C8H5BrN2O2/c9-6-3-10-7-2-1-5(8(12)13)4-11(6)7/h1-4H,(H,12,13)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.04 g/mol | CAS Common Chemistry |
| 241.04399999999998 g/mol | RDKit | |
| 239.9534395 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC2=NC=C(Br)N2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O2/c9-6-3-10-7-2-1-5(8(12)13)4-11(6)7/h1-4H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=VLYJTINXFYEGOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromoimidazo[1,2-a]pyridine-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.599999999999994 Ų | RDKit |
| LogP | 1.7949999999999997 | RDKit |
| Molar Refractivity | 49.85130000000001 | RDKit |
