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Molecule
Imidazo[1,2-B]Pyridazine-2-Carboxylic Acid, 6-Chloro-, Ethyl Ester
CAS: 64067-99-8 · C9H8ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64067-99-8
- Molecular Formula
- C9H8ClN3O2
- Molecular Mass
- 225.64 g/mol
Identifiers
CAS Registry Number
64067-99-8
SMILES
CCOC(=O)c1cn2nc(Cl)ccc2n1
InChI Key
AZEPEWATPYRPBM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-5-13-8(11-6)4-3-7(10)12-13/h3-5H,2H2,1H3
Names and Synonyms
- Imidazo[1,2-B]Pyridazine-2-Carboxylic Acid, 6-Chloro-, Ethyl Ester Systematic Name
- Imidazo[1,2-b]pyridazine-2-carboxylic acid, 6-chloro-, ethyl ester Synonym
- Ethyl 6-chloroimidazo[1,2-b]pyridazine-2-carboxylate Synonym
- 6-Chloroimidazo[1,2-b]pyridazine-2-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.64 g/mol | CAS Common Chemistry |
| 225.63500000000002 g/mol | RDKit | |
| 225.635 g/mol | RDKit | |
| 226.64 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1N=C2C=CC(Cl)=NN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-5-13-8(11-6)4-3-7(10)12-13/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AZEPEWATPYRPBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-161 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | Imidazo[1,2-b]pyridazine-2-carboxylic acid, 6-chloro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.49 Ų | RDKit |
| LogP | 1.5594 | RDKit |
| Molar Refractivity | 53.95350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 225.030504176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 225.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8ClN3O2.
