| CAS Number | 1823552-79-9 |
| Catalog Number | AG01DX89 |
| Chemical Name | Ethyl 8-chloroisoquinoline-3-carboxylate |
| IUPAC Name | ethyl 8-chloroisoquinoline-3-carboxylate |
| InChI | InChI=1S/C12H10ClNO2/c1-2-16-12(15)11-6-8-4-3-5-10(13)9(8)7-14-11/h3-7H,2H2,1H3 |
| InChI Key | RLFMBGMWJJLKPX-UHFFFAOYSA-N |
| MDL Number | MFCD28050436 |
| Molecular Formula | C12H10ClNO2 |
| Molecular Weight | 235.6663 |
| SMILES | ClC=1C=CC=C2C=C(N=CC12)C(=O)OCC |
| Synonyms | Ethyl 8-chloroisoquinoline-3-carboxylate,
1823552-79-9,
ZINC95936135,
AKOS030626173,
AX8263764,
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| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.667g/mol |
| Monoisotopic Mass | 235.04g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 39.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
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