Pramipexole dihydrochloride monohydrate (CHEM017901)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 04:43:33 UTC
Update Date2016-11-09 01:15:41 UTC
Accession NumberCHEM017901
Identification
Common NamePramipexole dihydrochloride monohydrate
ClassSmall Molecule
DescriptionA hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydrateChEBI
Pramipexole dihydrochloride monohydrateChEBI
Pramipexole hydrochloride hydrateKegg
MirapexKegg
(S)-2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole dihydrochloride monohydric acidGenerator
Pramipexole dihydrochloride monohydric acidGenerator
Pramipexole hydrochloride hydric acidGenerator
(6S)-6-N-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydric acid;dihydrochlorideGenerator
DexpramipexoleMeSH
PramipexolMeSH
Pramipexol, (+-)-isomerMeSH
4,5,6,7-tetrahydro-N6-Propyl-2,6-benzothiazole-diamineMeSH
SND919CL2XMeSH
SND-919MeSH
SND-919CL2XMeSH
Pramipexol, (R)-isomerMeSH
SifroleMeSH
Pramipexol dihydrobromide, (+-)-isomerMeSH
6,7-tetrahydro-N6-Propyl-2,6-benzothiazolediamine dihydrochloride monohydrateMeSH
PramipexoleMeSH
2-amino-4,5,6,7-tetrahydro-6-PropylaminobenzothiazoleMeSH
2-amino-6-PropylaminotetrahydrobenzothiazoleMeSH
SND 919CL2XMeSH
Pramipexol dihydrochloride, (S)-isomerMeSH
Pramipexole hydrochloride monohydrateMeSH
SND 919MeSH
SifrolMeSH
2 Amino 6 propylaminotetrahydrobenzothiazoleMeSH
Pramipexole dihydrochlorideMeSH
Pramipexole dihydrochloride anhydrousMeSH
Chemical FormulaC10H21Cl2N3OS
Average Molecular Mass302.260 g/mol
Monoisotopic Mass301.078 g/mol
CAS Registry Number191217-81-9
IUPAC Name(6S)-2-imino-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-6-amine hydrate dihydrochloride
Traditional Name(+-)-pramipexol hydrate dihydrochloride
SMILESO.Cl.Cl.[H][C@@]1(CCC2=C(C1)SC(=N)N2)NCCC
InChI IdentifierInChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1
InChI KeyAPVQOOKHDZVJEX-QTPLPEIMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • 1,3-thiazol-2-amine
  • Azole
  • Thiazole
  • Heteroaromatic compound
  • Secondary aliphatic amine
  • Secondary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrochloride
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.75 g/LALOGPS
logP1.42ALOGPS
logP1.02ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area47.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.52 m³·mol⁻¹ChemAxon
Polarizability24.35 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-02bfe5a2f414be1cd1c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-02bfe5a2f414be1cd1c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0009000000-02bfe5a2f414be1cd1c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-6be992af74a8873e476fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-6be992af74a8873e476fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0009000000-6be992af74a8873e476fSpectrum
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 IDDBSALT001198
HMDB IDNot Available
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 ID51147
PubChem Compound ID166589
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16580170
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20655682