| CAS Number | 1823552-72-2 |
| Catalog Number | AG01DX88 |
| Chemical Name | Ethyl 6-chloroisoquinoline-3-carboxylate |
| IUPAC Name | ethyl 6-chloroisoquinoline-3-carboxylate |
| InChI | InChI=1S/C12H10ClNO2/c1-2-16-12(15)11-6-9-5-10(13)4-3-8(9)7-14-11/h3-7H,2H2,1H3 |
| InChI Key | FOXGWNMRTBTPOK-UHFFFAOYSA-N |
| MDL Number | MFCD28050422 |
| Molecular Formula | C12H10ClNO2 |
| Molecular Weight | 235.6663 |
| SMILES | O=C(C1=CC2=C(C=N1)C=CC(Cl)=C2)OCC |
| Synonyms | Ethyl 6-chloroisoquinoline-3-carboxylate,
1823552-72-2,
ZINC95936128,
AKOS030625670,
AX8263759,
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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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