| CAS Number | 1217079-88-3 |
| Catalog Number | AG01BVS1(AGN-PC-0WCAX1) |
| Chemical Name | 3-([4-(Trifluoromethyl)pyrimidin-2-yl]amino)benzoic acid |
| IUPAC Name | 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid |
| InChI | InChI=1S/C12H8F3N3O2/c13-12(14,15)9-4-5-16-11(18-9)17-8-3-1-2-7(6-8)10(19)20/h1-6H,(H,19,20)(H,16,17,18) |
| InChI Key | BBTHODYMXCEZNZ-UHFFFAOYSA-N |
| MDL Number | MFCD11505015 |
| Molecular Formula | C12H8F3N3O2 |
| Molecular Weight | 283.2060 |
| SMILES | OC(C1=CC(NC2=NC(C(F)(F)F)=CC=N2)=CC=C1)=O |
| Synonyms | 3-{[4-(Trifluoromethyl)pyrimidin-2-yl]amino}benzoic acid,
1217079-88-3,
3-((4-(Trifluoromethyl)pyrimidin-2-yl)amino)benzoic acid,
CTK7I8694,
KS-00003SZ4,
SBB052717,
ZINC40447875,
AKOS013910925,
PC53363,
TS-01005,
Z2687203868,
|
| Complexity | 351 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.21g/mol |
| Monoisotopic Mass | 283.057g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number