≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,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.
| Pubchem Sid | 504772670 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504772670 |
| Sorrisi canonici | CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5 |
| IUPAC Name | tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate |
| InChIKey | DFENTOUMMDWZAF-UHFFFAOYSA-N |
| INCHI | 1S/C26H32N4O2/c1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26/h4-5,9,13-19,30H,6-8,10-12H2,1-3H3 |
| Isomeri SMILES | CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5 |
| PubChem CID | 91801200 |
| Peso molecolare | 432.56 |
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 | Benzenoids |
| Classe | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Aminobenzoic acids and derivatives Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines Secondary alkylarylamines Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Amino acids and derivatives Carboxylic acid esters Shiff bases Monocarboxylic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Shiff base - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Aldimine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Imine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteropolycyclic compound |
| Descrizione | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Data | Oggetto |
|---|---|---|---|
 C2308073 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| C2308074 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| C2308075 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| C2308076 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| C2308077 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| C2308078 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| C2526218 | Certificate of Analysis | Nov 19, 2022 | S414493 |
| Solubilità | Solubility (25°C) In vitro DMSO: 5 mg/mL (11.55 mM); Ethanol: 2 mg/mL (4.62 mM); Water: Insoluble; |
|---|---|
| Sensibilità | Light sensitive |
| Peso molecolare | 432.600 g/mol |
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Exact Mass | 432.253 Da |
| Monoisotopic Mass | 432.253 Da |
| Topological Polar Surface Area | 76.500 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 668.000 |
| 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 |
