(6R)-Hexahydro-1,4-oxazepin-6-ol - ≥96% , CAS No.1022915-33-8

CAS: 1022915-33-8 Cat. No.: R1306157 Peso molecular: 117.14 PubChem CID: 55298904

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: C1COCC(CN1)O
• IUPAC Name: (6R)-1,4-oxazepan-6-ol
• InChIKey: AJQUDIYIICBQDR-RXMQYKEDSA-N
• INCHI: 1S/C5H11NO2/c7-5-3-6-1-2-8-4-5/h5-7H,1-4H2/t5-/m1/s1
• Isómeros SMILES: C1COC[C@@H](CN1)O
• PubChem CID: 55298904
• Peso molecular: 117.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazepines
      • Subclass 1,4-oxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazepines
• Subclass: 1,4-oxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-oxazepines
• Alternative Parents: Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-oxazepine - 1,2-aminoalcohol - Secondary alcohol - Dialkyl ether - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Alcohol - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,4-oxazepines. These are organic compounds containing an aromatic seven-membered wring containing a nitrogen and an oxygen atom, a positions 1 and 4, respectively.
• 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: 117.150 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 117.079 Da
• Monoisotopic Mass: 117.079 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 67.400
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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