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Catechol diacetate

CAT: 0804-HY-W272201Size: 1 EachDry Ice: NoHazardous: No
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Description
Catechol diacetate (Compound 15) is a carbonic anhydrase (CA) inhibitor. Catechol diacetate is promising for research of glaucoma, epilepsy, edema, and cancer[1][2].
CAS Number
635-67-6
UNSPSC
12352005
Hazard Statement
H315-H319
Target
Carbonic Anhydrase
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Cancer
Smiles
CC(=O)OC1=CC=CC=C1OC(=O)C
Molecular Formula
C10H10O4
Molecular Weight
194.18
Precautions
P264-P280-P302+P352-P362+P364
References & Citations
[1]Artunç T, et al. Synthesis of 4-[2- (3,4-dimethoxybenzyl) cyclopentyl]-1,2-dimethoxybenzene Derivatives and Evaluations of Their Carbonic Anhydrase Isoenzymes Inhibitory Effects. Chem Biol Drug Des. 2016 Apr;87 (4) :594-607.|[2]Scott AI, et al. Letter: Acetyl transfer reaction in catechol acetate malonate. A model for the biosynthesis of polyketides and fatty acids. J Am Chem Soc. 1975 Oct 15;97 (21) :6277-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

Catechol diacetate
CAS Number635-67-6
PubChem CID12479
IUPAC Name(2-acetyloxyphenyl) acetate
Molecular FormulaC10H10O4
Molecular Weight194.18
XLogP1.2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity200
SMILES
CC(=O)OC1=CC=CC=C1OC(=O)C
InChI
InChI=1S/C10H10O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3-6H,1-2H3
InChIKey
FBSAITBEAPNWJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Catechol diacetate
CAS: 635-67-6
CID: 12479
Formula: C10H10O4
MW: 194.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.18
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass194.05790880
Monoisotopic Mass194.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity200
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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