| CAS Number | 1841079-96-6 |
| Catalog Number | AG003ADC(AGN-PC-0WNXDV) |
| Chemical Name | Carbamic acid, N-(3-chloro-6-fluoro-5-isoquinolinyl)-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl N-(3-chloro-6-fluoroisoquinolin-5-yl)carbamate |
| InChI | InChI=1S/C14H14ClFN2O2/c1-14(2,3)20-13(19)18-12-9-6-11(15)17-7-8(9)4-5-10(12)16/h4-7H,1-3H3,(H,18,19) |
| InChI Key | NPAPQIKTDPNOSG-UHFFFAOYSA-N |
| MDL Number | MFCD31556547 |
| Molecular Formula | C14H14ClFN2O2 |
| Molecular Weight | 296.7246 |
| SMILES | O=C(OC(C)(C)C)Nc1c(F)ccc2c1cc(Cl)nc2 |
| Synonyms | 1841079-96-6,
Carbamic acid, N-(3-chloro-6-fluoro-5-isoquinolinyl)-, 1,1-dimethylethyl ester,
SCHEMBL17336576,
ZINC584600891,
TERT-BUTYL (3-CHLORO-6-FLUOROISOQUINOLIN-5-YL)CARBAMATE,
tert-butyl 3-chloro-6-fluoroisoquinolin-5-ylcarbamate,
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| Complexity | 362 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 296.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 296.726g/mol |
| Monoisotopic Mass | 296.073g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 51.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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