| CAS Number | 1016828-40-2 |
| Catalog Number | AG0093IM |
| Chemical Name | ethyl 8-bromo-4-chloro-6-methylquinoline-3-carboxylate |
| IUPAC Name | ethyl 8-bromo-4-chloro-6-methylquinoline-3-carboxylate |
| InChI | InChI=1S/C13H11BrClNO2/c1-3-18-13(17)9-6-16-12-8(11(9)15)4-7(2)5-10(12)14/h4-6H,3H2,1-2H3 |
| InChI Key | GCVTVSDMJWECPZ-UHFFFAOYSA-N |
| MDL Number | MFCD09946074 |
| Molecular Formula | C13H11BrClNO2 |
| Molecular Weight | 328.5889 |
| SMILES | BrC=1C=C(C=C2C(=C(C=NC12)C(=O)OCC)Cl)C |
| Synonyms | 1016828-40-2,
8-Bromo-4-chloro-6-methylquinoline-3-carboxylic acid ethyl ester,
ethyl 8-bromo-4-chloro-6-methylquinoline-3-carboxylate,
SCHEMBL19782938,
DTXSID20640927,
MFCD09946074,
AKOS000190487,
3-Quinolinecarboxylic acid, 8-bromo-4-chloro-6-methyl-, ethyl ester,
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| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.966g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.59g/mol |
| Monoisotopic Mass | 326.966g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
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Certificate of Analysis
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