| CAS Number | 1629268-19-4 |
| Catalog Number | AG00ABO8 |
| Chemical Name | K-Ras G12C-IN-3 |
| IUPAC Name | 1-[4-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxybenzoyl]piperazin-1-yl]prop-2-en-1-one |
| InChI | InChI=1S/C21H19Cl3N2O3/c1-3-20(27)25-6-8-26(9-7-25)21(28)16-11-15(18(24)12-19(16)29-2)14-10-13(22)4-5-17(14)23/h3-5,10-12H,1,6-9H2,2H3 |
| InChI Key | RPBHAPLCWWQJAK-UHFFFAOYSA-N |
| MDL Number | MFCD28386555 |
| Molecular Formula | C21H19Cl3N2O3 |
| Molecular Weight | 453.7462 |
| SMILES | O(C)C1C(C(=O)N2CCN(C(=O)C=C)CC2)=CC(=C(Cl)C=1)C1C(Cl)=CC=C(Cl)C=1 |
| Synonyms | K-Ras G12C-IN-3,
1629268-19-4,
SCHEMBL16117883,
ZINC253387934,
CS-3534,
NCGC00390630-01,
HY-18606,
B4854,
|
| Complexity | 612 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 452.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.744g/mol |
| Monoisotopic Mass | 452.046g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
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Certificate of Analysis
Lot Number