5-(hydroxymethyl)-2-furaldehyde

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
5-(hydroxymethyl)-2-furaldehyde
Accession Number
DB12298
Type
Small Molecule
Groups
Investigational
Description

Aes-103 has been used in trials studying the treatment and prevention of Hypoxia, Anemia, Sickle Cell, and Sickle Cell Disease.

Structure
Thumb
Synonyms
Not Available
External IDs
NSC-40738
Categories
Not Available
UNII
70ETD81LF0
CAS number
67-47-0
Weight
Average: 126.11
Monoisotopic: 126.031694058
Chemical Formula
C6H6O3
InChI Key
NOEGNKMFWQHSLB-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
IUPAC Name
5-(hydroxymethyl)furan-2-carbaldehyde
SMILES
OCC1=CC=C(O1)C=O

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
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0034355
KEGG Compound
C11101
PubChem Compound
237332
PubChem Substance
347828564
ChemSpider
207215
ChEBI
412516
ChEMBL
CHEMBL185885
HET
FUX
PDB Entries
1qxe / 5urc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentSickle Cell Disorders1
1, 2CompletedPreventionArterial hypoxia1
2TerminatedTreatmentSickle Cell Disorders1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility31.1 mg/mLALOGPS
logP-0.17ALOGPS
logP-0.1ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.44 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.73 m3·mol-1ChemAxon
Polarizability12.03 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 1 TMS)GC-MSsplash10-000i-3900000000-55ebf60a0b891ce8f161
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-004m-9200000000-eda1f2db983cad69f22f
GC-MS Spectrum - GC-MSGC-MSsplash10-000i-3900000000-55ebf60a0b891ce8f161
Mass Spectrum (Electron Ionization)MSsplash10-004m-9200000000-81a66ec57fd350962398
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Aryl-aldehydes
Alternative Parents
Heteroaromatic compounds / Furans / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Aryl-aldehyde / Heteroaromatic compound / Furan / Oxacycle / Organoheterocyclic compound / Organic oxide / Hydrocarbon derivative / Aromatic alcohol / Primary alcohol / Alcohol
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
primary alcohol, furans, arenecarbaldehyde (CHEBI:412516) / a small molecule (CPD-11572)

Drug created on October 20, 2016 15:51 / Updated on November 02, 2018 07:23