Brofoxine - Moligand™, ≥98% , CAS No.21440-97-1

CAS: 21440-97-1 Cat. No.: B182784 Fórmula: C₁₀H₁₀BrNO₂ Peso molecular: 256.1 Número CE: 244-389-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

Brofoxina | 6-Bromo-4,4-dimethyl-1,4-dihydrobenzo[d][1,3]oxazin-2-one

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

Brofoxina | 6-Bromo-4,4-dimethyl-1,4-dihydrobenzo[d][1,3]oxazin-2-one

Especificações e pureza

Moligand™, ≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528763632
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528763632
• Sorrisos canónicos: CC1(C2=C(C=CC(=C2)Br)NC(=O)O1)C
• IUPAC Name: 6-bromo-4,4-dimethyl-1H-3,1-benzoxazin-2-one
• InChIKey: JRXGULDSFFLUAO-UHFFFAOYSA-N
• INCHI: 1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)
• SMILES isoméricas: CC1(C2=C(C=CC(=C2)Br)NC(=O)O1)C
• Peso molecular: 256.1
• Reaxy-Rn: 644652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=644652&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Aryl bromides Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Aryl bromide - Aryl halide - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 256.100 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 254.989 Da
• Monoisotopic Mass: 254.989 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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