4-methyl-5-(2-hydroxyethyl)thiazole (ECMDB23055) (M2MDB003445)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version2.0
Creation Date2012-10-10 12:14:17 -0600
Update Date2015-08-05 16:22:03 -0600
Secondary Accession Numbers
  • ECMDB23055
Identification
Name:4-methyl-5-(2-hydroxyethyl)thiazole
DescriptionA 1,3-thiazole that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
  • 2-(4-Methyl-1,3-thiazol-5-yl)ethanol
  • 2-(4-Methyl-5-thiazolyl)ethanol
  • 2-(4-METHYL-thiazol-5-yl)-ethanol
  • 2-(4-Methylthiazol-5-yl)ethanol
  • 2-(4-Methylthiazole-5-yl)ethanol
  • 4-Methyl-5-(2'-hydroxyethyl)-thiazole
  • 4-Methyl-5-(2-hydroxyethyl)-thiazole
  • 4-Methyl-5-(2-hydroxyethyl)thiazole
  • 4-METHYL-5-(b-hydroxyethyl)-thiazole
  • 4-Methyl-5-(b-hydroxyethyl)thiazole
  • 4-METHYL-5-(beta-hydroxyethyl)-thiazole
  • 4-Methyl-5-(beta-hydroxyethyl)thiazole
  • 4-METHYL-5-(β-hydroxyethyl)-thiazole
  • 4-Methyl-5-(β-hydroxyethyl)thiazole
  • 4-Methyl-5-hydroxethylthiazole
  • 4-Methyl-5-hydroxyethylthiazole
  • 4-Methyl-5-thiazoleethanol
  • 4-Methyl-5-thiazoleethanol, 9ci
  • 4-Methyl-5-thiazolethanol
  • 4-Methyl-5-thiazolylethanol
  • 4-Metyl-5-(b-hydroxyethyl)thiazole
  • 4-Metyl-5-(beta-hydroxyethyl)thiazole
  • 4-Metyl-5-(β-hydroxyethyl)thiazole
  • 5-(2-Hydroxyethyl)-4-methylthiazole (sulfurol)
  • 5-(2-Hydroxyethyl)-4-methylthiazole (sulphurol)
  • 5-(b-Hydroxyethyl)-4-methylthiazole
  • 5-(beta-Hydroxyethyl)-4-methylthiazole
  • 5-(Hydroxyethyl)-4-methylthiazole
  • 5-(β-Hydroxyethyl)-4-methylthiazole
  • FEMA 3204
  • Hemineurine
  • HET
  • MHT
  • Sulfurol
  • Sulphurol
  • Thiamine breakdown product 4-methyl-5-thiazoleethanol- from
  • Thiamine thiazole
  • Thiazole, 5-(2-hydroxyethyl)-4-methyl
  • TZE
Chemical Formula:C6H9NOS
Weight:Average: 143.207
Monoisotopic: 143.040484605
InChI Key:BKAWJIRCKVUVED-UHFFFAOYSA-N
InChI:InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
CAS number:137-00-8
IUPAC Name:2-(4-methyl-1,3-thiazol-5-yl)ethan-1-ol
Traditional IUPAC Name:4-methyl-5-thiazoleethanol
SMILES:CC1=C(CCO)SC=N1
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
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physical Properties
State:Not Available
Charge:0
Melting point:< 25 C
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility2.26 g/LALOGPS
logP0.67ALOGPS
logP0.42ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.32 m³·mol⁻¹ChemAxon
Polarizability14.92 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Cytoplasm
Reactions:
5-(2-Hydroxyethyl)-4-methylthiazole + Adenosine triphosphate + 4-methyl-5-(2-hydroxyethyl)thiazole <> 4-Methyl-5-(2-phosphoethyl)-thiazole + ADP + Hydrogen ion
SMPDB Pathways:Not Available
KEGG Pathways:
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0udi-3910000000-2c7da803c60f23e92cb8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-03di-3900000000-373fe84bca11e1b9a8e8View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-3910000000-2c7da803c60f23e92cb8View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0udi-2910000000-917762a1db7938b1744aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-5900000000-a533361156b4169f3662View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9320000000-2699a9d0d4585266a9fbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-752807b0316740b2f094View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0006-0900000000-78f29564099d057faa39View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-1900000000-eed8b0468f9906ba231cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-3900000000-f44ad5d4a3225d9b0bccView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9700000000-33a95f67a6613491886dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ox-0900000000-06db10539c8be16d6109View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-1900000000-0c0977714e57292d99f9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-03dl-0900000000-88e26c627663843f9708View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-1900000000-0c0977714e57292d99f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-77f0167f1adcb7bd13deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-7716ea7b3c8440649464View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-9500000000-67d0defea9e8825ae1aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-1900000000-11ac5d4965cdb773ab47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006w-9600000000-fbed1a518b95bea3510cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-7872cc957fe09907a8b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-2e5c326d07e929018d95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01u3-8900000000-c889afd6f3bb43d37fdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9100000000-b0bb72c5777ad7b7b1a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9100000000-b34c758ceec8653ad03fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9300000000-70a6aa386fb75b9d9b36View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-bb4dcf1719345df44077View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
References
References:
  • Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
Synthesis Reference:Not Available
Material Safety Data Sheet (MSDS)Not Available
External Links:
ResourceLink
CHEBI ID17957
HMDB IDHMDB32985
Pubchem Compound ID1136
Kegg IDC04294
ChemSpider ID1104
Wikipedia IDNot Available
BioCyc IDNot Available
Ligand ExpoTZE