| CAS Number | 170621-96-2 |
| Catalog Number | AG019WUL(AGN-PC-03W30D) |
| Chemical Name | Methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate |
| IUPAC Name | methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate |
| InChI | InChI=1S/C12H10ClNO3/c1-16-10-7-5-3-4-6-8(7)11(13)14-9(10)12(15)17-2/h3-6H,1-2H3 |
| InChI Key | RIANOGWCACLOPK-UHFFFAOYSA-N |
| MDL Number | MFCD13195864 |
| Molecular Formula | C12H10ClNO3 |
| Molecular Weight | 251.6657 |
| SMILES | COC(C1=C(OC)C2=C(C=CC=C2)C(Cl)=N1)=O |
| Synonyms | methyl 1-chloro-4-methoxyisoquinoline-3-carboxylate,
170621-96-2,
AC1Q42SN,
SCHEMBL3932873,
CTK6J1200,
ZINC38342147,
AKOS023831942,
MCULE-3128741294,
NE27133,
EN300-53198,
|
| Complexity | 287 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.666g/mol |
| Monoisotopic Mass | 251.035g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 48.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number