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496-63-9

496-63-9 | 3-Hydroxy-4H-pyran-4-one

CAS No: 496-63-9 Catalog No: AG003JJM MDL No:MFCD09863957

Product Description

Catalog Number:
AG003JJM
Chemical Name:
3-Hydroxy-4H-pyran-4-one
CAS Number:
496-63-9
Molecular Formula:
C5H4O3
Molecular Weight:
112.0835
MDL Number:
MFCD09863957
IUPAC Name:
3-hydroxypyran-4-one
InChI:
InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
InChI Key:
VEYIMQVTPXPUHA-UHFFFAOYSA-N
SMILES:
O=c1ccocc1O
EC Number:
207-823-6
UNII:
8J0G2X46R7
NSC Number:
78608

Properties

Complexity:
167  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
112.016g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
112.084g/mol
Monoisotopic Mass:
112.016g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0

Literature

Title Journal
Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach. The Journal of chemical physics 20110728
Identifying chelators for metalloprotein inhibitors using a fragment-based approach. Journal of medicinal chemistry 20110127
Application of different chemometric tools in QSAR study of azolo-adamantanes against influenza A virus. Research in pharmaceutical sciences 20110101
Synthesis and biological evaluation of bidentate 3-hydroxypyridin-4-ones iron chelating agents. Research in pharmaceutical sciences 20110101
Malten, a new synthetic molecule showing in vitro antiproliferative activity against tumour cells and induction of complex DNA structural alterations. British journal of cancer 20100713
The selective quantification of iron by hexadentate fluorescent probes. Bioorganic & medicinal chemistry 20091201
Classification of 5-HT(1A) receptor ligands on the basis of their binding affinities by using PSO-Adaboost-SVM. International journal of molecular sciences 20090801
Synthesis, antimicrobial evaluation and QSAR study of some 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives. European journal of medicinal chemistry 20090501
5-Hydr-oxy-2-methyl-4H-pyran-4-one. Acta crystallographica. Section E, Structure reports online 20090201
Plant polyphenols as dietary antioxidants in human health and disease. Oxidative medicine and cellular longevity 20090101
QSAR study of antimicrobial 3-hydroxypyridine-4-one and 3-hydroxypyran-4-one derivatives using different chemometric tools. International journal of molecular sciences 20081201
Synthesis and characterization of a novel macrocyclic chelator with 3-hydroxy-4-pyrone chelating arms and its complexes with medicinally important metals. Inorganic chemistry 20080407
Design, synthesis and properties of novel iron(III)-specific fluorescent probes. The Journal of pharmacy and pharmacology 20040401
Pathology of chemically induced chronic active hepatitis in mice. Experimental and molecular pathology 19921001
Chronic active hepatitis in mice induced by 3-hydroxy-4-pyrone. Experientia 19840815

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