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320-72-9,MFCD00002442
Catalog No.:AA003IIO

320-72-9 | 3,5-Dichlorosalicylic acid

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5g
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$16.00   $12.00
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25g
95%
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$32.00   $23.00
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100g
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$80.00   $56.00
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500g
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  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
  • Request for Quotation
  • Download SDS
  • Technical Information
  • Properties
  • Upstream Synthesis Route
  • Downstream Synthesis Route
  • Literature
Technical Information
Catalog Number:
AA003IIO
Chemical Name:
3,5-Dichlorosalicylic acid
CAS Number:
320-72-9
Molecular Formula:
C7H4Cl2O3
Molecular Weight:
207.0109
MDL Number:
MFCD00002442
SMILES:
Clc1cc(Cl)c(c(c1)C(=O)O)O
NSC Number:
30109
Properties
Properties
 
BP:
319.3°C at 760 mmHg  
Form:
Solid  
MP:
221-224 °C  
Refractive Index:
1.4845 (estimate)  
Solubility:
Solubility in methanol (almost transparency).  
Storage:
Inert atmosphere;Room Temperature;  

Computed Properties
 
Complexity:
186  
Covalently-Bonded Unit Count:
1  
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Rotatable Bond Count:
1  
XLogP3:
2.9  

Upstream Synthesis Route

[1]JournalofMedicinalChemistry,2011,vol.54,#15,p.5403-5413

[1]RussianJournalofGeneralChemistry,2004,vol.74,#5,p.738-743

[1]EuropeanJournalofMedicinalChemistry,2016,vol.124,p.129-137

[2]Patent:WO2017/11725,2017,A1,.Locationinpatent:Paragraph0076

[3]MedicinalChemistryResearch,1995,vol.5,#2/3,p.150-173

[1]LiebigsAnnalenderChemie,1989,p.863-882

Downstream Synthesis Route

[1]JournaloftheChemicalSociety,1924,vol.125,p.561

[1]AustralianJournalofChemistry,1984,vol.37,p.73-86

[1]AustralianJournalofChemistry,1984,vol.37,p.73-86

[1]AustralianJournalofChemistry,1984,vol.37,p.73-86

[1]AustralianJournalofChemistry,1984,vol.37,p.73-86

Literature

Title: Spectral deciphering of the interaction between an intramolecular hydrogen bonded ESIPT drug, 3,5-dichlorosalicylic acid, and a model transport protein.

Journal: Physical chemistry chemical physics : PCCP 20120707

Title: Two centrosymmetric dinuclear phenanthroline-copper(II) complexes with 3,5-dichloro-2-hydroxybenzoic acid and 5-chloro-2-hydroxybenzoic acid.

Journal: Acta crystallographica. Section C, Crystal structure communications 20120401

Title: On the photophysics of 3,5,6-Trichlorosalicylic acid: spectroscopic study combined with Hartree-Fock and Density Functional Theory calculations.

Journal: Journal of fluorescence 20110501

Title: Probing the inhibitor selectivity pocket of human 20α-hydroxysteroid dehydrogenase (AKR1C1) with X-ray crystallography and site-directed mutagenesis.

Journal: Bioorganic & medicinal chemistry letters 20110415

Title: Structure-based optimization and biological evaluation of human 20α-hydroxysteroid dehydrogenase (AKR1C1) salicylic acid-based inhibitors.

Journal: European journal of medicinal chemistry 20101101

Title: Structure-guided design, synthesis, and evaluation of salicylic acid-based inhibitors targeting a selectivity pocket in the active site of human 20alpha-hydroxysteroid dehydrogenase (AKR1C1).

Journal: Journal of medicinal chemistry 20090528

Title: Correlation of binding constants and molecular modelling of inhibitors in the active sites of aldose reductase and aldehyde reductase.

Journal: Bioorganic & medicinal chemistry 20090201

Title: Structure of aldehyde reductase in ternary complex with coenzyme and the potent 20alpha-hydroxysteroid dehydrogenase inhibitor 3,5-dichlorosalicylic acid: implications for inhibitor binding and selectivity.

Journal: Archives of biochemistry and biophysics 20081101

Title: Selectivity determinants of inhibitor binding to human 20alpha-hydroxysteroid dehydrogenase: crystal structure of the enzyme in ternary complex with coenzyme and the potent inhibitor 3,5-dichlorosalicylic acid.

Journal: Journal of medicinal chemistry 20080814

Title: Identification of a cytochrome P450 cDNA (CYP98A5) from Phaseolus vulgaris, inducible by 3,5-dichlorosalicylic acid and 2,6-dichloro isonicotinic acid.

Journal: Journal of plant physiology 20070401

Title: Salicylic acid, an ambimobile molecule exhibiting a high ability to accumulate in the phloem.

Journal: Plant physiology 20060801

Title: Salicylate activity. 3. Structure relationship to systemic acquired resistance.

Journal: Journal of agricultural and food chemistry 20051214

Title: Guest-controlling effects on ER behaviors of beta-cyclodextrin polymer.

Journal: Journal of colloid and interface science 20050901

Title: Biochemical and molecular characterization of a ring fission dioxygenase with the ability to oxidize (substituted) salicylate(s) from Pseudaminobacter salicylatoxidans.

Journal: The Journal of biological chemistry 20040903

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SDS
Tags:320-72-9 Molecular Formula|320-72-9 MDL|320-72-9 SMILES|320-72-9 3,5-Dichlorosalicylic acid |Organic_Building_Blocks