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Identification
Name 5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One
Accession Number DB01759 (EXPT01978)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Antioxidants
CAS number 501-30-4
Weight Average: 142.1094
Monoisotopic: 142.02660868
Chemical Formula C6H6O4
InChI Key InChIKey=BEJNERDRQOWKJM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Plain Text
IUPAC Name
5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
SMILES
OCC1=CC(=O)C(O)=CO1
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism
Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point 153.5 °C PhysProp
logP -0.64 KONTOGHIORGHES,GJ (1988)
Predicted Properties
Property Value Source
water solubility 9.23e+01 g/l ALOGPS
logP -1 ALOGPS
logP -0.5 ChemAxon
logS -0.19 ALOGPS
pKa (strongest acidic) 9.3 ChemAxon
pKa (strongest basic) -3.1 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 4 ChemAxon
hydrogen donor count 2 ChemAxon
polar surface area 66.76 ChemAxon
rotatable bond count 1 ChemAxon
refractivity 35.27 ChemAxon
polarizability 12.63 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C14516 Link_out
PubChem Compound 3840 Link_out
PubChem Substance 46506760 Link_out
ChemSpider 3708 Link_out
BindingDB 50031467 Link_out
ChEBI 34805 Link_out
ChEMBL 34805 Link_out
HET KOJ Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:20