≥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(C)(C)OC(=O)N1CCC2=C(CC1)N=CN=C2Cl |
|---|---|
| IUPAC Name | tert-butyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate |
| InChIKey | OWQQLMMARYLDAW-UHFFFAOYSA-N |
| INCHI | 1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-10(5-7-17)15-8-16-11(9)14/h8H,4-7H2,1-3H3 |
| Isomeric SMILES | CC(C)(C)OC(=O)N1CCC2=C(CC1)N=CN=C2Cl |
| PubChem CID | 39345748 |
| Molecular Weight | 283.75 |
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 | Azepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azepines |
| Alternative Parents | Halopyrimidines Aryl chlorides Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Azepine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Tertiary amine - Azacycle - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 283.750 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 283.109 Da |
| Monoisotopic Mass | 283.109 Da |
| Topological Polar Surface Area | 55.300 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 332.000 |
| 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 |
![tert-Butyl 4-chloro-8，9-dihydro-5H-pyrimido[4，5-d]azepine-7(6H)-carboxylate - ≥95% CAS No(1057338-27-8) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/T/7/T731801.jpg)