2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate (CHEM041884)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:10 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041884
Identification
Common Name2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate
ClassSmall Molecule
DescriptionThe organophosphate oxoanion that is 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate protonated to pH 7.3
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphateChEBI
CTHZ-pChEBI
2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphoric acidGenerator
2-(2-Carboxy-4-methylthiazol-5-yl)ethyl phosphoric acid(3-)Generator
Chemical FormulaC7H7NO6PS
Average Molecular Mass264.170 g/mol
Monoisotopic Mass263.975 g/mol
CAS Registry NumberNot Available
IUPAC Name4-methyl-5-[2-(phosphonatooxy)ethyl]-1,3-thiazole-2-carboxylate
Traditional Namecthz-P
SMILESCC1=C(CCOP([O-])([O-])=O)SC(=N1)C([O-])=O
InChI IdentifierInChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)/p-3
InChI KeyXWECMAHAKFWYNV-UHFFFAOYSA-K
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazolecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-thiazole
  • Thiazolecarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic anion
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility10.9 g/LALOGPS
logP0.54ALOGPS
logP0.33ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.6ChemAxon
pKa (Strongest Basic)-0.97ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area125.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.52 m³·mol⁻¹ChemAxon
Polarizability21.51 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304049
FooDB IDFDB030308
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26332908
ChEBI ID62890
PubChem Compound ID53477624
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21534620