4-Metyl-5-(beta-hydroxyethyl)thiazole phosphate (CHEM023876)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:20:43 UTC
Update Date2016-11-09 01:17:47 UTC
Accession NumberCHEM023876
Identification
Common Name4-Metyl-5-(beta-hydroxyethyl)thiazole phosphate
ClassSmall Molecule
Description
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Methyl-5-(2-phosphoethyl)-thiazoleChEBI
4-Methyl-5-(2-phosphono-oxyethyl)-thiazoleChEBI
4-Methyl-5-(2-phosphonooxyethyl)-thiazoleChEBI
PHOSPHORIC ACID mono-[2-(4-methyl-thiazol-5-yl)-ethyl] esterChEBI
4-Methyl-5-(2-phosphonooxyethyl)thiazoleKegg
5-(2-Hydroxyethyl)-4-methylthiazole phosphateKegg
HET-pKegg
PHOSPHate mono-[2-(4-methyl-thiazol-5-yl)-ethyl] esterGenerator
5-(2-Hydroxyethyl)-4-methylthiazole phosphoric acidGenerator
4-Methyl-5-hydroxyethylthiazole phosphoric acidGenerator
4-METHYL-5-hydroxyethylthiazole phosphATEChEBI
4-Metyl-5-(b-hydroxyethyl)thiazole phosphateGenerator
4-Metyl-5-(b-hydroxyethyl)thiazole phosphoric acidGenerator
4-Metyl-5-(beta-hydroxyethyl)thiazole phosphoric acidGenerator
4-Metyl-5-(β-hydroxyethyl)thiazole phosphateGenerator
4-Metyl-5-(β-hydroxyethyl)thiazole phosphoric acidGenerator
Chemical FormulaC6H10NO4PS
Average Molecular Mass223.187 g/mol
Monoisotopic Mass223.007 g/mol
CAS Registry Number3269-79-2
IUPAC Name[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phosphonic acid
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethoxyphosphonic acid
SMILESCC1=C(CCOP(O)(O)=O)SC=N1
InChI IdentifierInChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
InChI KeyOCYMERZCMYJQQO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • Monoalkyl phosphate
  • 4,5-disubstituted 1,3-thiazole
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Solubility2.73 g/LALOGPS
logP0.09ALOGPS
logP-0.51ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.61ChemAxon
pKa (Strongest Basic)2.58ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.2 m³·mol⁻¹ChemAxon
Polarizability19.25 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9300000000-4b265fbb33f5d2a284a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-1970000000-6d53ae2ae5cf22f5c35dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-2a7dfc383c0b8f0bc737Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-8900000000-f80f35678c9e0a53bfdfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-9170000000-0f15ea5b2875cc1966c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-9be355f278967310c343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-3af10cdc8386468900f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-0690000000-c5a85288f3c0ae83b359Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-5a3ba3a8afe5cee644b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03gi-9600000000-47caa828201211845c2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-9050000000-392915fcb08678ef8065Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-a5e502a2627af2048a1fSpectrum
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 IDDB03145
HMDB IDHMDB0304185
FooDB IDFDB030511
Phenol Explorer IDNot Available
KNApSAcK IDC00007608
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID1105
ChEBI ID17857
PubChem Compound IDNot Available
Kegg Compound IDC04327
YMDB IDYMDB00319
ECMDB IDECMDB23089
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available