Broxaldine - 10mM in DMSO , CAS No.3684-46-6

CAS: 3684-46-6 Cat. No.: B423650 Summenformel: C₁₇H₁₁Br₂NO₂ Molekulargewicht: 421.08

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Information

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Produkteigenschaften

• ALogP: 5.227
• hba_count: 3
• Rotationsfähige Bindung: 3

Namen und Kennungen

• Pubchem Sid: 528771640
• Kanonisches Lächeln: 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
• Isomere SMILES: CC1=NC2=C(C=C1)C(=CC(=C2OC(=O)C3=CC=CC=C3)Br)Br
• Molekulargewicht: 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
    • Klasse Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mg/ml) Maximale Löslichkeit: 30
• DMSO (mM) Maximale Löslichkeit: 71.2453690510117
• Wasser (mg/ml) Maximale Löslichkeit: ＜1
• Molekulargewicht: 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