| CAS Number | 946755-49-3 |
| Catalog Number | AG005VVC(AGN-PC-0WB3WG) |
| Chemical Name | 2-(Chloromethyl)-5,8-dimethylquinolin-4(1H)-one |
| IUPAC Name | 2-(chloromethyl)-5,8-dimethyl-1H-quinolin-4-one |
| InChI | InChI=1S/C12H12ClNO/c1-7-3-4-8(2)12-11(7)10(15)5-9(6-13)14-12/h3-5H,6H2,1-2H3,(H,14,15) |
| InChI Key | CMLVRHPZEYBTMX-UHFFFAOYSA-N |
| MDL Number | MFCD11053899 |
| Molecular Formula | C12H12ClNO |
| Molecular Weight | 221.6828 |
| SMILES | C12=C(C)C=CC(C)=C1C(C=C(CCl)N2)=O |
| Synonyms | 946755-49-3,
2-(CHLOROMETHYL)-5,8-DIMETHYL-4(1H)-QUINOLINONE,
2-(Chloromethyl)-5,8-dimethylquinolin-4(1H)-one,
CTK5H6967,
DTXSID20589827,
ZINC8703729,
ZX-CM005780,
MFCD11053899,
AKOS006338137,
AJ-58694,
Y-6498,
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| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.684g/mol |
| Monoisotopic Mass | 221.061g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 29.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
Lot Number