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6-Bromoimidazo[1,2-A]Pyridine-2-Carboxylic Acid Ethyl Ester
CAS: 67625-37-0 | C10H9BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67625-37-0
Molecular Formula:
C10H9BrN2O2
Molecular Mass:
269.10 g/mol
Names and Synonyms:
6-Bromoimidazo[1,2-A]Pyridine-2-Carboxylic Acid Ethyl Ester
Imidazo[1,2-a]pyridine-2-carboxylic acid, 6-bromo-, ethyl ester
Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate
6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cn2cc(Br)ccc2n1
InChI:
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8/h3-6H,2H2,1H3
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 | 269.10 g/mol | CAS Common Chemistry |
| 269.09799999999996 g/mol | RDKit | |
| 267.98473962800006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1N=C2C=CC(Br)=CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-6-13-5-7(11)3-4-9(13)12-8/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWDCKDQQAFZDOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromoimidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 2.2735000000000003 | RDKit |
| Molar Refractivity | 58.848500000000016 | RDKit |
