5'-Hydroxylornoxicam (CHEM022030)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:18:14 UTC
Update Date2016-11-09 01:17:24 UTC
Accession NumberCHEM022030
Identification
Common Name5'-Hydroxylornoxicam
ClassSmall Molecule
Description5'-Hydroxylornoxicam is a metabolite of Tenoxicam. 5'-hydroxylornoxicam belongs to the family of Thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
6-Chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboximidateHMDB
5'-HydroxylornoxicamMeSH
Chemical FormulaC13H10ClN3O5S2
Average Molecular Mass387.819 g/mol
Monoisotopic Mass386.975 g/mol
CAS Registry NumberNot Available
IUPAC Name6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide
Traditional Name6-chloro-4-hydroxy-N-(5-hydroxypyridin-2-yl)-2-methyl-1,1-dioxo-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide
SMILESCN1C(C(=O)NC2=CC=C(O)C=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O
InChI IdentifierInChI=1S/C13H10ClN3O5S2/c1-17-10(13(20)16-9-3-2-6(18)5-15-9)11(19)12-7(24(17,21)22)4-8(14)23-12/h2-5,18-19H,1H3,(H,15,16,20)
InChI KeyNQOMZUZLRFQVLR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Thienothiazine
  • N-arylamide
  • 2,3,5-trisubstituted thiophene
  • Hydroxypyridine
  • Ortho-thiazine
  • Aryl chloride
  • Aryl halide
  • Organosulfonic acid amide
  • Pyridine
  • Imidolactam
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Vinylogous acid
  • Thiophene
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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 Solubility0.14 g/LALOGPS
logP2.63ALOGPS
logP0.33ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.88 m³·mol⁻¹ChemAxon
Polarizability35.59 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, Positivesplash10-0a4l-2963000000-bbbf20a677fb358ff93eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-052f-5893110000-2cc3fc9af4671980664dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0904000000-89200c734dec921b9dafSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-d40926e2f11abf9a64e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-6900000000-dabba3b18b356d3dcb9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0319000000-c2641f05496434a85a31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1692000000-85425d685a5770c9fc76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05aj-1910000000-7b7859c73a972dc69708Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0209000000-a89e2594108575220bbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0915000000-7124c18f1f84cdf81d1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06sa-6911000000-55458b0290aabf67404bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-688a65e671067f9875acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0392000000-e1dde82295b519dbb339Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9641000000-5e4a4977e1b5fea167c9Spectrum
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 IDHMDB0013991
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 ID4591131
ChEBI IDNot Available
PubChem Compound ID54691489
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available