Broxaldine - ≥98% , CAS No.3684-46-6

CAS: 3684-46-6 Cat. No.: B412203 Fórmula: C₁₇H₁₁Br₂NO₂ Peso molecular: 421.08

GRADE & PURITY ≥98%

Synonyms

8-Quinolinol, 5,7-dibromo-2-methyl-, benzoate | AKOS037505629 | AC-36846 | Broxaldina | IJTPLVAAROHGGB-UHFFFAOYSA-N | 5,7-Dibromo-8-benzoyloxyquinaldine | 6308U1DL5F | brobenzoxaldine | EINECS 222-971-1 | 2-methyl-5-bromothiphene | SCHEMBL2109050 | (5,7-d

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

Broxaldine (Brobenzoxaldine, AL307) is an antiprotozoal drug and can be used in leprosy.

Specifications

Sinónimos

8-Quinolinol, 5,7-dibromo-2-methyl-, benzoate | AKOS037505629 | AC-36846 | Broxaldina | IJTPLVAAROHGGB-UHFFFAOYSA-N | 5,7-Dibromo-8-benzoyloxyquinaldine | 6308U1DL5F | brobenzoxaldine | EINECS 222-971-1 | 2-methyl-5-bromothiphene | SCHEMBL2109050 | (5,7-d

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%

Propriedades do produto

• ALogP: 5.227
• hba_count: 3
• Ligação rotativa: 3

Nomes e identificadores

• Pubchem Sid: 504755161
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755161
• Sorrisos canónicos: CC1=NC2=C(C=C1)C(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br
• IUPAC Name: (5,7-dibromo-2-methylquinolin-8-yl) benzoate
• InChIKey: IJTPLVAAROHGGB-UHFFFAOYSA-N
• INCHI: 1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3
• SMILES isoméricas: CC1=NC2=C(C=C1)C(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br
• Peso molecular: 421.08
• Reaxy-Rn: 1546504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1546504&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Haloquinolines
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Methylpyridines Aryl bromides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Methylpyridine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen 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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water and ethanol,30 mg/mL(71.25 mM) in DMSO
• DMSO (mg/mL) Solubilidade máxima: 30
• DMSO (mM) Solubilidade máxima: 71.2453690510117
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 421.100 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 420.914 Da
• Monoisotopic Mass: 418.916 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 400.000
• 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