| CAS Number | 1016780-82-7 |
| Catalog Number | AG0093GY(AGN-PC-0WQWTI) |
| Chemical Name | 6-BROMO-4-CHLORO-8-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER |
| IUPAC Name | ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate |
| InChI | InChI=1S/C13H11BrClNO2/c1-3-18-13(17)10-6-16-12-7(2)4-8(14)5-9(12)11(10)15/h4-6H,3H2,1-2H3 |
| InChI Key | GUZLBLXLNXZMGX-UHFFFAOYSA-N |
| MDL Number | MFCD09933645 |
| Molecular Formula | C13H11BrClNO2 |
| Molecular Weight | 328.5889 |
| SMILES | CCOC(C1=C(Cl)C2=C(C(=CC(=C2)Br)C)N=C1)=O |
| Synonyms | ethyl 6-bromo-4-chloro-8-methylquinoline-3-carboxylate,
1016780-82-7,
6-Bromo-4-chloro-8-methylquinoline-3-carboxylic acid ethyl ester,
AC1Q32Z1,
CTK6F7162,
DTXSID70640790,
MFCD09933645,
ZINC19438427,
AKOS000175180,
MCULE-8313614898,
CS-0061630,
EN300-55829,
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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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