| CAS Number | 1185300-18-8 |
| Catalog Number | AG0090RC(AGN-PC-0WBZKR) |
| Chemical Name | Methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate hydrate |
| IUPAC Name | methyl 2-oxo-6-(trifluoromethyl)-1H-pyrimidine-5-carboxylate;hydrate |
| InChI | InChI=1S/C7H5F3N2O3.H2O/c1-15-5(13)3-2-11-6(14)12-4(3)7(8,9)10;/h2H,1H3,(H,11,12,14);1H2 |
| InChI Key | SDAWECSPRDWQMO-UHFFFAOYSA-N |
| MDL Number | MFCD11100556 |
| Molecular Formula | C7H7F3N2O4 |
| Molecular Weight | 240.1367 |
| SMILES | [H]O[H].COC(=O)C1=CN=C(O)N=C1C(F)(F)F |
| Synonyms | 2-Hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid methyl ester hydrate,
1185300-18-8,
methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate hydrate,
SCHEMBL4593114,
CTK6J1002,
MFCD11100556,
AKOS005259651,
TR-055147,
X-4033,
hydrate methyl 2-hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylate,
2-Hydroxy-4-(trifluoromethyl)pyrimidine-5-carboxylic acid me,
886212-78-8,
|
| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.138g/mol |
| Monoisotopic Mass | 240.036g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 68.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number