![1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-4-carbonitrile , CAS No.380344-28-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)
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1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepine-4-carbonitrile , CAS No.380344-28-5
Disponible para pedir
Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Condiciones de almacenamiento de almacenamiento
Room temperature
Nombres e identificadores
| Sonrisas canónicas | C1CCC2=C(C(=O)NC(=O)N2CC1)C#N |
|---|---|
| IUPAC Name | 1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepine-4-carbonitrile |
| InChIKey | MIPPRFOEQWKOCW-UHFFFAOYSA-N |
| INCHI | 1S/C10H11N3O2/c11-6-7-8-4-2-1-3-5-13(8)10(15)12-9(7)14/h1-5H2,(H,12,14,15) |
| Isómeros SMILES | C1CCC2=C(C(=O)NC(=O)N2CC1)C#N |
| PubChem CID | 2369039 |
| Peso molecular | 205.22 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
- Clase Azepines
- Superclass Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Azepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azepines |
| Alternative Parents | Pyrimidones Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Azepine - Pyrimidone - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Lactam - Urea - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | 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 |
Estructura 3D
Modelo de Estructura Química Interactiva
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
| Peso molecular | 205.210 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 205.085 Da |
| Monoisotopic Mass | 205.085 Da |
| Topological Polar Surface Area | 73.200 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 402.000 |
| 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 |
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