7-Hydroxyticlopidine (CHEM021998)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:17:41 UTC
Update Date2016-11-09 01:17:24 UTC
Accession NumberCHEM021998
Identification
Common Name7-Hydroxyticlopidine
ClassSmall Molecule
Description7-Hydroxyticlopidine is a metabolite of Ticlopidine. 7-Hydroxyticlopidine belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.
Contaminant Sources
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HydroxyticlopidineHMDB
M1HMDB
Chemical FormulaC14H14ClNOS
Average Molecular Mass279.785 g/mol
Monoisotopic Mass279.048 g/mol
CAS Registry NumberNot Available
IUPAC Name5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-7-ol
Traditional Name5-[(2-chlorophenyl)methyl]-4H,6H,7H-thieno[3,2-c]pyridin-7-ol
SMILESOC1CN(CC2=CC=CC=C2Cl)CC2=C1SC=C2
InChI IdentifierInChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)7-16-8-11-5-6-18-14(11)13(17)9-16/h1-6,13,17H,7-9H2
InChI KeyGWHGEZHHJDSDMI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThienopyridines
Sub ClassNot Available
Direct ParentThienopyridines
Alternative Parents
Substituents
  • Thienopyridine
  • Benzylamine
  • Phenylmethylamine
  • Aralkylamine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Thiophene
  • Tertiary aliphatic amine
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • 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 Solubility0.012 g/LALOGPS
logP3.1ALOGPS
logP3.28ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)6.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.43 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-1910000000-a26946aca7aefdbd09ceSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0200-9772000000-e2295856daf6988d3539Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0090000000-705663cff3d9cbed176eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-0390000000-efd89d9264c6ec3c203eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06vu-2940000000-5dc8ffb69f18a9af0921Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-8f69df654daca8b4d381Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0290000000-b7664d3bf8c7c2bef215Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9000000000-94e3d0489c7a603d3151Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-46777fd469f15c707d24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9110000000-3f6a0d25cd72f3673493Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-c1f9c330c266e119e513Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-9aa2649573cbebfa7fcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0290000000-3ce1cc203c3c73e6271aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0910000000-2878c6b1c1446c15b62eSpectrum
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 IDHMDB0013921
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID12337017
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available