| CAS Number | 111253-04-4 |
| Catalog Number | AG01DSSI(AGN-PC-0NXM20) |
| Chemical Name | 5-formyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid |
| IUPAC Name | 5-formyl-2-methylsulfanylpyrimidine-4-carboxylic acid |
| InChI | InChI=1S/C7H6N2O3S/c1-13-7-8-2-4(3-10)5(9-7)6(11)12/h2-3H,1H3,(H,11,12) |
| InChI Key | FKKQUMQCWLVMGS-UHFFFAOYSA-N |
| MDL Number | MFCD20654534 |
| Molecular Formula | C7H6N2O3S |
| Molecular Weight | 198.1991 |
| SMILES | CSC1=NC(C(O)=O)=C(C=O)C=N1 |
| Synonyms | 111253-04-4,
5-FORMYL-2-(METHYLSULFANYL)PYRIMIDINE-4-CARBOXYLIC ACID,
5-formyl-2-methylthiopyrimidine-4-carboxylic acid,
|
| Complexity | 212 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.196g/mol |
| Monoisotopic Mass | 198.01g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
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Certificate of Analysis
Lot Number