| CAS Number | 127971-53-3 |
| Catalog Number | AG000XLO(AGN-PC-0PIODS) |
| Chemical Name | 2-methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid |
| IUPAC Name | 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid |
| InChI | InChI=1S/C13H17N3O6/c1-4-8(5-2)14-11-10(15(19)20)6-9(13(17)18)7(3)12(11)16(21)22/h6,8,14H,4-5H2,1-3H3,(H,17,18) |
| InChI Key | OYOCXOGNLMMZMC-UHFFFAOYSA-N |
| MDL Number | MFCD01661407 |
| Molecular Formula | C13H17N3O6 |
| Molecular Weight | 311.2906 |
| SMILES | C(C)C(CC)NC1=C(C(=C(C(=O)O)C=C1[N+](=O)[O-])C)[N+](=O)[O-] |
| Synonyms | 127971-53-3,
3,5-Dinitro-4-((1-ethylpropyl)amino)-2-methylbenzoic acid,
Benzoic acid, 3,5-dinitro-4-((1-ethylpropyl)amino)-2-methyl-,
AC1MIUUT,
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid,
DTXSID70155758,
ZINC33902191,
LS-37298,
Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-,
C13-H17-N3-O6,
CID3080365,
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| Complexity | 429 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.112g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.294g/mol |
| Monoisotopic Mass | 311.112g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 141A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number