5'-Hydroxymethyl meloxicam (CHEM022621)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:42:29 UTC
Update Date2016-11-09 01:17:33 UTC
Accession NumberCHEM022621
Identification
Common Name5'-Hydroxymethyl meloxicam
ClassSmall Molecule
Description5'-Hydroxymethyl meloxicam is a metabolite of meloxicam. Meloxicam is a nonsteroidal anti-inflammatory drug (NSAID) with analgesic and fever reducer effects. It is a derivative of oxicam, closely related to piroxicam, and falls in the enolic acid group of NSAIDs. It was developed by Boehringer-Ingelheim. (Wikipedia)
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-Thioguanosine-5'- O- triphosphoric acidHMDB
Chemical FormulaC14H13N3O5S2
Average Molecular Mass367.400 g/mol
Monoisotopic Mass367.030 g/mol
CAS Registry Number130262-92-9
IUPAC Name4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-carboximidic acid
Traditional Name4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1λ⁶,2-benzothiazine-3-carboximidic acid
SMILESCN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O
InChI IdentifierInChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)
InChI KeyLOOSAJMIEADILV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassNot Available
Direct ParentBenzothiazines
Alternative Parents
Substituents
  • Benzothiazine
  • 2,5-disubstituted 1,3-thiazole
  • Ortho-thiazine
  • Organosulfonic acid amide
  • Benzenoid
  • Azole
  • Organic sulfonic acid or derivatives
  • Heteroaromatic compound
  • Organosulfonic acid or derivatives
  • Thiazole
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Organopnictogen compound
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.13 g/LALOGPS
logP0.96ALOGPS
logP1.05ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.69ChemAxon
pKa (Strongest Basic)0.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.92 m³·mol⁻¹ChemAxon
Polarizability35.44 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gdi-2924000000-1f64709c73fb12ef4ac2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00kf-4496670000-ae8b75378286073b9896Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0v00-0609000000-c0786eed07ad26d3549eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1910000000-655173c0863f6bd6f41cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-3900000000-cfde0b98ad34fd7b002bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014r-1239000000-70eb7d01544ed934dea6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-2359000000-b6c14388f58149caba6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-9810000000-46051c4bb4f1cb44e3eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-b782035a0db13e8d9dffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-0925000000-6d5be46b88df993a673aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1910000000-8cd2a49a0883d3f8c7d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gb9-0309000000-a1da1420ccfa1c78d8b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-5930000000-06629d4204c8186fcdd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xr-6963000000-e22cf9e39834088cd601Spectrum
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 IDHMDB0060780
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21896764
ChEBI IDNot Available
PubChem Compound ID131769948
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available