5-Bromoisatoic anhydride - ≥98% , CAS No.4692-98-2

CAS: 4692-98-2 Cat. No.: B119090 Molecular Weight: 242.03 Beilstein Registry Number: 27(4)3331 EC Number: 628-334-8

GRADE & PURITY ≥98%

Synonyms

6-Bromo-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Bromo-1, 2-dihydro-4H-3, 1-benzoxazine-2, 4-dione

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189293
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189293
• Canonical Smiles: C1=CC2=C(C=C1Br)C(=O)OC(=O)N2
• IUPAC Name: 6-bromo-1H-3,1-benzoxazine-2,4-dione
• InChIKey: DXSMYDSFWCOSFM-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=O)OC(=O)N2
• WGK Germany: 3
• Molecular Weight: 242.03
• Beilstein: 27(4)3331
• Reaxy-Rn: 168097
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=168097&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Aryl bromide - Aryl halide - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and 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

Associated Targets(Human)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Dimethylformamide
• Sensitivity: Moisture Sensitive
• Melt Point(°C): 288 °C(dec.)
• Molecular Weight: 242.030 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 240.937 Da
• Monoisotopic Mass: 240.937 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 256.000
• 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