8-Bromo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine - ≥95% , CAS No.1215074-47-7

CAS: 1215074-47-7 Cat. No.: B190149 Molecular Weight: 228.09

GRADE & PURITY ≥95%

Synonyms

AKOS016005947 | AMY25913 | 1,4-Benzoxazepine, 8-bromo-2,3,4,5-tetrahydro- | 1215074-47-7 | SCHEMBL24384904 | 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine | DS-15100 | MFCD13186756 | EN300-181582 | 8-Bromo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepine | DTXSID8

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS016005947 | AMY25913 | 1, 4-Benzoxazepine, 8-bromo-2, 3, 4, 5-tetrahydro- | 1215074-47-7 | SCHEMBL24384904 | 8-bromo-2, 3, 4, 5-tetrahydro-1, 4-benzoxazepine | DS-15100 | MFCD13186756 | EN300-181582 | 8-Bromo-2, 3, 4, 5-tetrahydrobenzo[f][1, 4]oxazepine | DTXSID8

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504771983
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771983
• Canonical Smiles: C1COC2=C(CN1)C=CC(=C2)Br
• IUPAC Name: 8-bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
• InChIKey: MPNXHSHDIGSPKY-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO/c10-8-2-1-7-6-11-3-4-12-9(7)5-8/h1-2,5,11H,3-4,6H2
• Isomeric SMILES: C1COC2=C(CN1)C=CC(=C2)Br
• Molecular Weight: 228.09
• Reaxy-Rn: 19689223
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19689223&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazepines
• Alternative Parents: Aralkylamines Alkyl aryl ethers Benzenoids Aryl bromides Oxacyclic compounds Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazepine - Alkyl aryl ether - Aralkylamine - Aryl bromide - Aryl halide - Benzenoid - Oxacycle - Secondary aliphatic amine - Ether - Secondary amine - Azacycle - Organohalogen compound - Amine - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 228.090 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 226.995 Da
• Monoisotopic Mass: 226.995 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• 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