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320-72-9,MFCD00002442
Catalog No.:AA003IIO
320-72-9 | 3,5-Dichlorosalicylic acid
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5g
98%
in stock  
$15.00   $10.00
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25g
98%
in stock  
$29.00   $20.00
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100g
98%
in stock  
$72.00   $50.00
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500g
98%
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$229.00   $160.00
  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • 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
IUPAC Name:
3,5-dichloro-2-hydroxybenzoic acid
InChI:
InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
InChI Key:
CNJGWCQEGROXEE-UHFFFAOYSA-N
SMILES:
Clc1cc(Cl)c(c(c1)C(=O)O)O
EC Number:
206-281-8
UNII:
O6PXR32G3V
NSC Number:
30109
Properties
Computed Properties
 
Complexity:
186  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.954g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
207.006g/mol
Monoisotopic Mass:
205.954g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

Synonyms
 
3,5-dichlorosalicylic acid 
beta-CDP-3 
3,5-Dichlorosalicylicacid 
UNII-O6PXR32G3V 
3,5-Dichlorosalicyclic acid 
HSDB 5562 
EINECS 206-281-8 
MFCD00002442 
NSC 30109 
3,5-dichloro-2-hydroxy-benzoic acid 
BRN 2210803 
O6PXR32G3V 
3,5-dichloro-2-hydroxybenzoic acid 
AI3-22601 
CHEMBL449129 
CNJGWCQEGROXEE-UHFFFAOYSA-N 
C2U 
ACMC-1CUK7 
AC1Q3M9M 
Salicylic acid,5-dichloro- 
WLN: QVR BQ CG EG 
DSSTox_CID_24914 
DSSTox_RID_80582 
3,5-DICHLOROSALICYLIC ACID 
DSSTox_GSID_44914 
Oprea1_584773 
4-10-00-00213 (Beilstein Handbook Reference) 
KSC493M0T 
SCHEMBL184603 
AC1L1T21 
Jsp005946 
DTXSID3044914 
BDBM26269 
CTK3J3609 
3,5-Dichloro-2-hydroxybenzoic acid 
ZINC409156 
3,5-Dichlorosalicylic acid, 97% 
NSC30109 
Benzoic acid,5-dichloro-2-hydroxy- 
Tox21_301696 
ANW-27257 
BBL025712 
NSC-30109 
SBB003480 
STK299334 
320-72-9 
AKOS000459994 
CM12653 
CS-W021812 
LS11872 
MCULE-1478619114 
PS-4183 
TRA0058861 
VZ34906 
NCGC00256066-01 
AC-11775 
Benzoic acid, 3,5-dichloro-2-hydroxy- 
AJ-22651 
AK-90098 
AN-44268 
CAS-320-72-9 
P768 
SC-80695 
SY018904 
DB-048148 
LS-144290 
RT-001575 
Salicylic acid, 3,5-dichloro- 
D1112 
FT-0614578 
ST24028212 
ST45060880 
T7690 
MFCD00002442 (98%) 
I01-6450 
J-018623 
InChI=1/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12 
C7H4Cl2O3 
USAF DO-68 
D06SPO 
3,5 Dichlorosalicyclic acid 
3, 5-Dichlorosalicylic acid 
C7-H4-Cl2-O3 
CID9445 
AR-1E9561 
3,5-Dichlorosalicylic acid, 97% - 100G 100g 
52145-28-5 
2-Hydroxy-3,5-dichlorobenzoic acid 
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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