3,5-Bis(4-nitrophenoxy)benzoic Acid - ≥98% , CAS No.173550-33-9

CAS: 173550-33-9 Cat. No.: C287292 Molecular Weight: 396.31 EC Number: 110-541-5

GRADE & PURITY ≥98%

Synonyms

compound-w | B2120 | Compound w | AKOS015833412 | 3,5-bis (4-nitrophenoxy) benzoic acid | InChI=1/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23) | HMS3269J17 | HMS3413N21 | HY-103539 | (

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

compound-w | B2120 | Compound w | AKOS015833412 | 3, 5-bis (4-nitrophenoxy) benzoic acid | InChI=1/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H, (H, 22, 23) | HMS3269J17 | HMS3413N21 | HY-103539 | (

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Inhibitor ofγ-secretase; causes a decrease in the released levels of Aβ42 and notch-1 Aβ-like peptide 25 (Nβ25).

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768529
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768529
• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 3,5-bis(4-nitrophenoxy)benzoic acid
• InChIKey: JOSXKPZXMVHRKU-UHFFFAOYSA-N
• INCHI: 1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]
• Molecular Weight: 396.31
• Reaxy-Rn: 9654747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9654747&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzoic acids Nitrobenzenes Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Phenoxy compound - Benzoyl - Nitroaromatic compound - Phenol ether - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1.1eq. NaOH, Max Conc. mg/mL: 19.81, Max Conc. mM: 50; Solvent:DMSO, Max Conc. mg/mL: 39.63, Max Conc. mM: 100
• Melt Point(°C): 232 °C
• Molecular Weight: 396.300 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 396.059 Da
• Monoisotopic Mass: 396.059 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 544.000
• 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