1-Methyl-1，4-diazepan-5-one hydrochloride - ≥95% , CAS No.854828-87-8

CAS: 854828-87-8 Cat. No.: M734830 Peso molecular: 164.63 PubChem CID: 70700992

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCC(=O)NCC1.Cl
• IUPAC Name: 1-methyl-1,4-diazepan-5-one;hydrochloride
• InChIKey: RLLQETHLAUCYJC-UHFFFAOYSA-N
• INCHI: 1S/C6H12N2O.ClH/c1-8-4-2-6(9)7-3-5-8;/h2-5H2,1H3,(H,7,9);1H
• Isómeros SMILES: CN1CCC(=O)NCC1.Cl
• PubChem CID: 70700992
• Peso molecular: 164.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazepanes
      • Subclass 1,4-diazepanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazepanes
• Subclass: 1,4-diazepanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-diazepanes
• Alternative Parents: Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,4-diazepane - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-diazepanes. These are diazepanes having the two nitrogen atoms at position 1 and 4 of the diazepane ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 164.630 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.072 Da
• Monoisotopic Mass: 164.072 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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: 2

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