≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | C1CN(CCC2=C1C(=NC=N2)Cl)C(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | benzyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate |
| InChIKey | SCOCDDMKQDHYSW-UHFFFAOYSA-N |
| INCHI | 1S/C16H16ClN3O2/c17-15-13-6-8-20(9-7-14(13)18-11-19-15)16(21)22-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2 |
| Molecular Weight | 317.77 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzyloxycarbonyls |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzyloxycarbonyls |
| Alternative Parents | Halopyrimidines Azepines Aryl chlorides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzyloxycarbonyl - Azepine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
| External Descriptors | Not available |
| Molecular Weight | 317.770 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 317.093 Da |
| Monoisotopic Mass | 317.093 Da |
| Topological Polar Surface Area | 55.300 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 376.000 |
| 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 |
![Benzyl 4-chloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate - ≥95% , CAS No.1251001-37-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)