| CAS Number | 1039922-41-2 |
| Catalog Number | AG019Y3U |
| Chemical Name | 3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid |
| IUPAC Name | 3-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid |
| InChI | InChI=1S/C14H10N2O4S/c17-11-5-6-15-14(16-11)21-7-9-8-3-1-2-4-10(8)20-12(9)13(18)19/h1-6H,7H2,(H,18,19)(H,15,16,17) |
| InChI Key | SITGGWISEFDAKJ-UHFFFAOYSA-N |
| MDL Number | MFCD13383585 |
| Molecular Formula | C14H10N2O4S |
| Molecular Weight | 302.3052 |
| SMILES | OC(C1=C(CSC2=NC(O)=CC=N2)C2=C(C=CC=C2)O1)=O |
| Synonyms | 3-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid,
1039922-41-2,
AC1Q72AJ,
CTK8A0608,
ZINC20483765,
AKOS008119078,
MCULE-8574641879,
NE24941,
EN300-56923,
Z374108556,
|
| Complexity | 505 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 302.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 302.304g/mol |
| Monoisotopic Mass | 302.036g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 117A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number