Amiprilose hydrochloride (CHEM018617)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:23:48 UTC
Update Date2016-11-09 01:15:50 UTC
Accession NumberCHEM018617
Identification
Common NameAmiprilose hydrochloride
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TherafectinKegg
AmipriloseMeSH
AmpriloseMeSH
1,2-O-Isopropylidene-3-O-3'-(n',n'-dimethylamino-N-propyl)-D-glucofuranoseMeSH
Amiprilose hydrochlorideMeSH
Chemical FormulaC14H28ClNO6
Average Molecular Mass341.830 g/mol
Monoisotopic Mass341.161 g/mol
CAS Registry Number60414-06-4
IUPAC Name1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol hydrochloride
Traditional Name1-[(3aR,5R,6S,6aR)-6-[3-(dimethylamino)propoxy]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol hydrochloride
SMILESCl.[H]C(O)(CO)[C@@]1([H])O[C@]2([H])OC(C)(C)O[C@]2([H])[C@@]1([H])OCCCN(C)C
InChI IdentifierInChI=1S/C14H27NO6.ClH/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14;/h9-13,16-17H,5-8H2,1-4H3;1H/t9?,10-,11+,12-,13-;/m1./s1
InChI KeyRJNRORZRFGUAKL-VPHFYIDPSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentKetals
Alternative Parents
Substituents
  • Ketal
  • Monosaccharide
  • Meta-dioxolane
  • Tetrahydrofuran
  • 1,2-diol
  • Secondary alcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Dialkyl ether
  • Oxacycle
  • Organoheterocyclic compound
  • Primary alcohol
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Hydrochloride
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility95.5 g/LALOGPS
logP-0.04ALOGPS
logP-0.51ChemAxon
logS-0.51ALOGPS
pKa (Strongest Acidic)13.32ChemAxon
pKa (Strongest Basic)9.46ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.62 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity75.77 m³·mol⁻¹ChemAxon
Polarizability33.15 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-d502b767f4470322c476Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0009000000-d502b767f4470322c476Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0009000000-d502b767f4470322c476Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-6ad114087f46381f4ec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-6ad114087f46381f4ec7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0009000000-6ad114087f46381f4ec7Spectrum
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 ID43261
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available