| CAS Number | 872319-69-2 |
| Catalog Number | AG00GUEB |
| Chemical Name | 3-([4-(Aminosulfonyl)-2-nitrophenyl]amino)propanoic acid |
| IUPAC Name | 3-(2-nitro-4-sulfamoylanilino)propanoic acid |
| InChI | InChI=1S/C9H11N3O6S/c10-19(17,18)6-1-2-7(8(5-6)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)(H2,10,17,18) |
| InChI Key | OTQNKYDXGJZBNB-UHFFFAOYSA-N |
| MDL Number | MFCD07339358 |
| Molecular Formula | C9H11N3O6S |
| Molecular Weight | 289.2651 |
| SMILES | O=C(O)CCNC1=CC=C(S(=O)(N)=O)C=C1[N+]([O-])=O |
| Synonyms | 872319-69-2,
3-{[4-(aminosulfonyl)-2-nitrophenyl]amino}propanoic acid,
3-[(2-nitro-4-sulfamoylphenyl)amino]propanoic acid,
3-((2-Nitro-4-sulfamoylphenyl)amino)propanoic acid,
AC1OEVUB,
3-(2-nitro-4-sulfamoylanilino)propanoic acid,
AC1Q558H,
CTK7J4342,
ZINC3888871,
AKOS008970384,
MCULE-8679863029,
NE13551,
EN300-14331,
J-511486,
Z64665543,
3-[(phenylthio)methyl]-2-furoic acid,
CID7063997,
3-[(2-nitro-4-sulfamoyl-phenyl)amino]propanoic Acid,
|
| Complexity | 440 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.262g/mol |
| Monoisotopic Mass | 289.037g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 164A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number