| CAS Number | 1688673-09-7 |
| Catalog Number | AG01EO7H(AGN-PC-3H4690) |
| Chemical Name | 4-(2-Fluoro-4-(3-(2-phenylacetyl)thioureido)phenoxy)-7-methoxy-N-methylquinoline-6-carboxamide mesylate |
| IUPAC Name | 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide;methanesulfonic acid |
| InChI | InChI=1S/C27H23FN4O4S.CH4O3S/c1-29-26(34)19-14-18-21(15-24(19)35-2)30-11-10-22(18)36-23-9-8-17(13-20(23)28)31-27(37)32-25(33)12-16-6-4-3-5-7-16;1-5(2,3)4/h3-11,13-15H,12H2,1-2H3,(H,29,34)(H2,31,32,33,37);1H3,(H,2,3,4) |
| InChI Key | NUYQWFCUOAVQAL-UHFFFAOYSA-N |
| MDL Number | MFCD31807633 |
| Molecular Formula | C28H27FN4O7S2 |
| Molecular Weight | 614.6650 |
| SMILES | S(=O)(=O)(C)O.O(c1c2c(cc(c(c2)C(=O)NC)OC)ncc1)c1c(F)cc(cc1)NC(=S)NC(=O)Cc1ccccc1 |
| Synonyms | TAS-115 mesylate,
1688673-09-7,
SCHEMBL16782348,
HY-12423A,
CS-0081113,
TAS-115 mesylate (Synonyms: TAS-115 methanesulfonate),
|
| Complexity | 891 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 614.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 614.663g/mol |
| Monoisotopic Mass | 614.131g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 196A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number