| CAS Number | 59320-41-1 |
| Catalog Number | AG00EC3W(AGN-PC-0WB4KT) |
| Chemical Name | 4-[(2-Aminoethyl)amino]-3-nitrobenzoic acid |
| IUPAC Name | 4-(2-aminoethylamino)-3-nitrobenzoic acid |
| InChI | InChI=1S/C9H11N3O4/c10-3-4-11-7-2-1-6(9(13)14)5-8(7)12(15)16/h1-2,5,11H,3-4,10H2,(H,13,14) |
| InChI Key | UFDQDPCNAIIBSP-UHFFFAOYSA-N |
| MDL Number | MFCD03704199 |
| Molecular Formula | C9H11N3O4 |
| Molecular Weight | 225.2013 |
| SMILES | [N+](=O)([O-])C1=C(NCCN)C=CC(C(O)=O)=C1 |
| Synonyms | 59320-41-1,
4-[(2-AMINOETHYL)AMINO]-3-NITROBENZOIC ACID,
4-((2-Aminoethyl)amino)-3-nitrobenzoic acid,
CHEMBRDG-BB 6521568,
4-(2-aminoethylamino)-3-nitrobenzoic acid,
AC1MEC2H,
CTK5A9766,
DTXSID90387670,
ZINC4706747,
ZX-CM016747,
MFCD03704199,
AKOS010662999,
MCULE-5667372795,
AJ-52006,
Y-0753,
SR-01000236432,
SR-01000236432-1,
CID2901064,
4-(2-aminoethylamino)-3-nitro-benzoic Acid,
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| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.204g/mol |
| Monoisotopic Mass | 225.075g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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