| CAS Number | 309943-00-8 |
| Catalog Number | AG00BFA5(AGN-PC-0LK8WN) |
| Chemical Name | 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid |
| IUPAC Name | 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid |
| InChI | InChI=1S/C13H15N3O5/c1-9(17)14-4-6-15(7-5-14)11-3-2-10(13(18)19)8-12(11)16(20)21/h2-3,8H,4-7H2,1H3,(H,18,19) |
| InChI Key | MAVOKEBVUFLMCU-UHFFFAOYSA-N |
| MDL Number | MFCD02111682 |
| Molecular Formula | C13H15N3O5 |
| Molecular Weight | 293.2753 |
| SMILES | O=C(O)C1=CC=C(N2CCN(C(C)=O)CC2)C([N+]([O-])=O)=C1 |
| Synonyms | 4-(4-acetylpiperazin-1-yl)-3-nitrobenzoic acid,
309943-00-8,
AC1NLQ5V,
AC1Q1KE0,
Oprea1_067946,
CTK6A0450,
ZINC3888758,
AKOS000214342,
MCULE-3349930284,
NE32064,
EU-0062834,
EN300-12918,
SR-01000143981,
J-513448,
SR-01000143981-1,
CID4962130,
4-(4-acetylpiperazin-1-yl)-3-nitro-benzoic Acid,
|
| Complexity | 428 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.279g/mol |
| Monoisotopic Mass | 293.101g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number