| CAS Number | 1820649-69-1 |
| Catalog Number | AG00I0ON(AGN-PC-0WR7H5) |
| Chemical Name | 2,7-diamino-1,3-benzoxazole-5-sulfonic Acid |
| IUPAC Name | 2,7-diamino-1,3-benzoxazole-5-sulfonic acid |
| InChI | InChI=1S/C7H7N3O4S/c8-4-1-3(15(11,12)13)2-5-6(4)14-7(9)10-5/h1-2H,8H2,(H2,9,10)(H,11,12,13) |
| InChI Key | TZILYVKMWQQPCP-UHFFFAOYSA-N |
| MDL Number | MFCD28166450 |
| Molecular Formula | C7H7N3O4S |
| Molecular Weight | 229.2132 |
| SMILES | Nc1cc(cc2c1oc(n2)N)S(=O)(=O)O |
| Synonyms | 2,7-DIAMINO-1,3-BENZOXAZOLE-5-SULFONIC ACID,
1820649-69-1,
ZINC228903014,
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| Complexity | 341 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.21g/mol |
| Monoisotopic Mass | 229.016g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 141A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.5 |
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Certificate of Analysis
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