Hexahydro-4-azepinone hydrochloride - ≥96% , CAS No.50492-22-3

CAS: 50492-22-3 Cat. No.: H121983 Molecular Weight: 149.62 EC Number: 685-678-1

GRADE & PURITY ≥96%

Synonyms

[9-chloro-2-(furan-2-yl)-4H-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-amine | 4-Perhydroazepinone, HCl | Azepan-4-one HCl | hexahydro-azepin-4-on hydrochloride | 4-Oxohomopiperidine hydrochloride | Spectrum3_001996 | 4-oxohomopiperidine.HCl | A7487 | FT-0649

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

[9-chloro-2-(furan-2-yl)-4H-[1, 2, 4]triazolo[1, 5-c]quinazolin-5-yl]-amine | 4-Perhydroazepinone, HCl | Azepan-4-one HCl | hexahydro-azepin-4-on hydrochloride | 4-Oxohomopiperidine hydrochloride | Spectrum3_001996 | 4-oxohomopiperidine.HCl | A7487 | FT-0649

Specifications & Purity

≥96%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488200029
• Canonical Smiles: C1CC(=O)CCNC1.Cl
• IUPAC Name: azepan-4-one;hydrochloride
• InChIKey: WFTRLIZPJMFJER-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO.ClH/c8-6-2-1-4-7-5-3-6;/h7H,1-5H2;1H
• Isomeric SMILES: C1CC(=O)CCNC1.Cl
• WGK Germany: 3
• Molecular Weight: 149.62
• Reaxy-Rn: 3687441
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3687441&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azepanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azepanes
• Alternative Parents: Cyclic ketones Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azepane - Ketone - Cyclic ketone - Secondary aliphatic amine - Secondary amine - Azacycle - Organic oxide - Amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
• 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Flash Point(°F): 305.6 °F
• Flash Point(°C): 152 °C
• Melt Point(°C): 176-181°C
• Molecular Weight: 149.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.061 Da
• Monoisotopic Mass: 149.061 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.500
• 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: 2

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