≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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(=O)OCC1=NC2=C(C=C(C(=C2)Cl)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C(=O)N1C |
|---|---|
| IUPAC Name | [7-chloro-3-methyl-4-oxo-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-2-yl]methyl acetate |
| InChIKey | XPEUSHABIAJLCS-UHFFFAOYSA-N |
| INCHI | 1S/C29H26ClN5O4/c1-4-12-35(23-9-7-21(8-10-23)28(37)32-16-20-6-5-11-31-15-20)17-22-13-24-26(14-25(22)30)33-27(18-39-19(2)36)34(3)29(24)38/h1,5-11,13-15H,12,16-18H2,2-3H3,(H,32,37) |
| Isomeric SMILES | CC(=O)OCC1=NC2=C(C=C(C(=C2)Cl)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C(=O)N1C |
| Alternate CAS | 1258400-23-5 |
| PubChem CID | 73013388 |
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 | Not available |
| Direct Parent | Quinazolines |
| Alternative Parents | Aminobenzamides Benzamides Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Pyrimidones Methylpyridines Aralkylamines N-acyl amines Hydropyrimidines Heteroaromatic compounds Trialkylamines Lactams Carboxylic acid esters Amino acids and derivatives Vinyl chlorides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Haloacetylenes and derivatives Enamines Chloroalkenes Carboxylic acid amides Carboximidamides Azacyclic compounds Aldimines Acetylides Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazoline - Aminobenzoic acid or derivatives - Aminobenzamide - Benzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Methylpyridine - Aralkylamine - Pyrimidone - Benzenoid - Pyrimidine - Pyridine - N-acyl-amine - 1,4,5,6-tetrahydropyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Lactam - Carboxylic acid ester - Carboxamide group - Amino acid or derivatives - Haloacetylene or derivatives - Acetylide - Azacycle - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Enamine - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 544.000 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 10 |
| Exact Mass | 543.167 Da |
| Monoisotopic Mass | 543.167 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 972.000 |
| 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 |
