| CAS Number | 856095-68-6 |
| Catalog Number | AG00G3RE |
| Chemical Name | O-Pyruvoylsalicylic acid hydrate |
| IUPAC Name | 2-(2-oxopropanoyloxy)benzoic acid |
| InChI | InChI=1S/C10H8O5/c1-6(11)10(14)15-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,12,13) |
| InChI Key | ULWCDKMLERRCJA-UHFFFAOYSA-N |
| MDL Number | MFCD20488062 |
| Molecular Formula | C10H8O5 |
| Molecular Weight | 208.1675 |
| SMILES | O=C(C(=O)OC1=C(C(=O)O)C=CC=C1)C |
| Synonyms | OBA-09,
856095-68-6,
2-((2-Oxopropanoyl)oxy)benzoic acid,
O-Pyruvoylsalicylic acid hydrate,
SCHEMBL4301243,
AOB5115,
3074AH,
ZINC43208103,
HY-12840,
C10H8O5,
CS-4226,
|
| Complexity | 284 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.169g/mol |
| Monoisotopic Mass | 208.037g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number