| CAS Number | 1404364-40-4 |
| Catalog Number | AG01FFU9(AGN-PC-3H4AFC) |
| Chemical Name | 2-((5-(4-(tert-butoxycarbonyl)piperazin-1-yl)-3-oxo-2-phenyl-2,3-dihydropyridazin-4-yl)thio)acetic acid |
| IUPAC Name | 2-[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]sulfanylacetic acid |
| InChI | InChI=1S/C21H26N4O5S/c1-21(2,3)30-20(29)24-11-9-23(10-12-24)16-13-22-25(15-7-5-4-6-8-15)19(28)18(16)31-14-17(26)27/h4-8,13H,9-12,14H2,1-3H3,(H,26,27) |
| InChI Key | SXOJKERLLPHWMK-UHFFFAOYSA-N |
| MDL Number | MFCD21332846 |
| Molecular Formula | C21H26N4O5S |
| Molecular Weight | 446.5199 |
| SMILES | OC(=O)CSc1c(cnn(c1=O)c1ccccc1)N1CCN(CC1)C(=O)OC(C)(C)C |
| Synonyms | ZINC95099738,
1-Piperazinecarboxylic acid, 4-[5-[(carboxymethyl)thio]-1,6-dihydro-6-oxo-1-phenyl-4-pyridazinyl]-, 1-(1,1-dimethylethyl) ester,
1404364-40-4,
2-((5-(4-Boc-piperazin-1yl)-3-oxo-2-Ph-2,3-dihydropyridazin-4yl)thio)acetic acid, AldrichCPR,
|
| Complexity | 762 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 446.162391g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 446.5g/mol |
| Monoisotopic Mass | 446.162391g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 128Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number