tert-butyl 6-formyl-1,4-oxazepane-4-carboxylate - ≥97% , CAS No.1269755-59-0

CAS: 1269755-59-0 Cat. No.: T681498 Molecular Weight: 229.27 PubChem CID: 71742289

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 0.2

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCOCC(C1)C=O
• InChIKey: URPNDUJBEFQVLM-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO4/c1-11(2,3)16-10(14)12-4-5-15-8-9(6-12)7-13/h7,9H,4-6,8H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CCOCC(C1)C=O
• PubChem CID: 71742289
• Molecular Weight: 229.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazepines
• Subclass: 1,4-oxazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,4-oxazepines
• Alternative Parents: Carbamate esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Para-oxazepine - Carbamic acid ester - Dialkyl ether - Ether - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 229.270 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 229.131 Da
• Monoisotopic Mass: 229.131 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1