Azepane-2,4-dione - ≥98% , CAS No.29520-88-5

CAS: 29520-88-5 Cat. No.: A192583 分子式: C₆H₉NO₂ 分子量: 127.14 EC番号: 983-162-3

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1CC(=O)CC(=O)NC1
• IUPAC Name: azepane-2,4-dione
• InChIKey: IRSLHFZTRANCOL-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO2/c8-5-2-1-3-7-6(9)4-5/h1-4H2,(H,7,9)
• 異性体SMILES: C1CC(=O)CC(=O)NC1
• 分子量: 127.14
• Reaxy-Rn: 1525110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1525110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Lactams
      • Subclass Caprolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Lactams
• Subclass: Caprolactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Caprolactams
• Alternative Parents: Azepanes 1,3-dicarbonyl compounds Secondary carboxylic acid amides Cyclic ketones Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Caprolactam - Azepane - 1,3-dicarbonyl compound - Carboxamide group - Ketone - Secondary carboxylic acid amide - Cyclic ketone - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

化学的性質と物理的性質

• 分子量: 127.140 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 127.063 Da
• Monoisotopic Mass: 127.063 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 142.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.