| CAS Number | 1929361-06-7 |
| Catalog Number | AG01DHBU |
| Chemical Name | 3-Quinolinecarboxylic acid, 4,6-dichloro-8-iodo-,ethyl ester |
| IUPAC Name | ethyl 4,6-dichloro-8-iodoquinoline-3-carboxylate |
| InChI | InChI=1S/C12H8Cl2INO2/c1-2-18-12(17)8-5-16-11-7(10(8)14)3-6(13)4-9(11)15/h3-5H,2H2,1H3 |
| InChI Key | OTXBJYPRUPEUEA-UHFFFAOYSA-N |
| MDL Number | MFCD31802783 |
| Molecular Formula | C12H8Cl2INO2 |
| Molecular Weight | 396.0079 |
| SMILES | O=C(OCC)C1=C(C2=CC(Cl)=CC(I)=C2N=C1)Cl |
| Synonyms | 3-Quinolinecarboxylic acid, 4,6-dichloro-8-iodo-,ethyl ester,
1929361-06-7,
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| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 394.898g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.005g/mol |
| Monoisotopic Mass | 394.898g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
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Certificate of Analysis
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