R-3-PPP hydrochloride (CHEM018562)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:20:20 UTC
Update Date2016-11-09 01:15:49 UTC
Accession NumberCHEM018562
Identification
Common NameR-3-PPP hydrochloride
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(3-Hydroxyphenyl)-N-N-propylpiperidineMeSH
3-PPPMeSH
N-N-Propyl-3(N-hydroxyphenyl)piperidineMeSH
N-N-Propyl-3-(3-hydroxyphenyl)piperidineMeSH
N-N-Propyl-3-(3-hydroxyphenyl)piperidine, (+-)-isomerMeSH
N-N-Propyl-3-(3-hydroxyphenyl)piperidine, R-(+)-isomerMeSH
N-N-Propyl-3-(3-hydroxyphenyl)piperidine, S-(-)-isomerMeSH
PreclamolMeSH
Chemical FormulaC14H22ClNO
Average Molecular Mass255.790 g/mol
Monoisotopic Mass255.139 g/mol
CAS Registry Number85976-54-1
IUPAC Name3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride
Traditional Name3-[(3S)-1-propylpiperidin-3-yl]phenol hydrochloride
SMILESCl.[H][C@]1(CCCN(CCC)C1)C1=CC(O)=CC=C1
InChI IdentifierInChI=1S/C14H21NO.ClH/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12;/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3;1H/t13-;/m1./s1
InChI KeyNRHUDETYKUBQJT-BTQNPOSSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPhenylpiperidines
Direct ParentPhenylpiperidines
Alternative Parents
Substituents
  • Phenylpiperidine
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Amine
  • Hydrochloride
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility1.28 g/LALOGPS
logP3.37ALOGPS
logP2.67ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)9.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.95 m³·mol⁻¹ChemAxon
Polarizability26.3 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-9858f5e0254d0df473c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0090000000-9858f5e0254d0df473c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0090000000-9858f5e0254d0df473c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-e606ef0b53fde00833b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-e606ef0b53fde00833b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-e606ef0b53fde00833b2Spectrum
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 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 IDNot Available
PubChem Compound ID11957669
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available