≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CC3=NN(C(=O)C4=CC=CC=C43)C |
|---|---|
| IUPAC Name | tert-butyl 4-[[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]methyl]piperazine-1-carboxylate |
| InChIKey | GSXXTLWPQMHHDJ-UHFFFAOYSA-N |
| INCHI | 1S/C27H33N5O4/c1-27(2,3)36-26(35)32-15-13-31(14-16-32)18-19-9-11-20(12-10-19)28-24(33)17-23-21-7-5-6-8-22(21)25(34)30(4)29-23/h5-12H,13-18H2,1-4H3,(H,28,33) |
| Isomeric SMILES | CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)NC(=O)CC3=NN(C(=O)C4=CC=CC=C43)C |
| WGK Germany | 3 |
| PubChem CID | 71451956 |
| Molecular Weight | 491.58 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Phthalazines |
| Direct Parent | Phthalazinones |
| Alternative Parents | Anilides Piperazine carboxylic acids Phenylmethylamines Benzylamines N-arylamides Aralkylamines Pyridazinones N-alkylpiperazines Carbamate esters Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines Lactams Azacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalazinone - Piperazine-1-carboxylic acid - Anilide - Benzylamine - Phenylmethylamine - N-arylamide - Pyridazinone - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyridazine - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Lactam - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 A2417519 | Certificate of Analysis | Dec 15, 2023 | P412166 |
| A2417526 | Certificate of Analysis | Dec 15, 2023 | P412166 |
| A2417527 | Certificate of Analysis | Dec 15, 2023 | P412166 |
| A2417528 | Certificate of Analysis | Dec 15, 2023 | P412166 |
| A2417536 | Certificate of Analysis | Dec 15, 2023 | P412166 |
| A2417537 | Certificate of Analysis | Dec 15, 2023 | P412166 |
| Molecular Weight | 491.600 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 491.253 Da |
| Monoisotopic Mass | 491.253 Da |
| Topological Polar Surface Area | 94.600 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 838.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
