Timolol maleate salt (CHEM019565)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:17:23 UTC
Update Date2016-11-09 01:16:01 UTC
Accession NumberCHEM019565
Identification
Common NameTimolol maleate salt
ClassSmall Molecule
DescriptionThe maleic acid salt of the active (S)-enantiomer of timolol, comprising equimolar amounts of (S)-timolol and maleic acid.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-1-(Tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleateChEBI
(S)-Timolol hydrogen maleateChEBI
BlocadrenChEBI
Timolol hydrogen maleateChEBI
Timolol maleateChEBI
TimopticChEBI
IstalolKegg
(-)-1-(Tert-butylamino)-3-((4-morpholino-1,2,5-thiadiazol-3-yl)oxy)-2-propanol maleic acidGenerator
(S)-Timolol hydrogen maleic acidGenerator
Timolol hydrogen maleic acidGenerator
Timolol maleic acidGenerator
(S)-Timolol maleic acidGenerator
(Z)-But-2-enedioate;(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-olGenerator
(S)-1-((1,1-Dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadazol-3-yl)oxy)-2-propanolMeSH
Timolol hemihydrateMeSH
Timolol maleate, (1:1) saltMeSH
Hemihydrate, timololMeSH
TimacarMeSH
TimoptolMeSH
OptimolMeSH
TimololMeSH
Chemical FormulaC17H28N4O7S
Average Molecular Mass432.490 g/mol
Monoisotopic Mass432.168 g/mol
CAS Registry Number26921-17-5
IUPAC Name(2S)-1-(tert-butylamino)-3-{[4-(morpholin-4-yl)-1,2,5-thiadiazol-3-yl]oxy}propan-2-ol; (2Z)-but-2-enedioic acid
Traditional Namemaleic acid; timolol
SMILESOC(=O)\C=C/C(O)=O.CC(C)(C)NC[C@H](O)COC1=NSN=C1N1CCOCC1
InChI IdentifierInChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1
InChI KeyWLRMANUAADYWEA-NWASOUNVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Alkyl aryl ether
  • Dicarboxylic acid or derivatives
  • Morpholine
  • Oxazinane
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Imidolactam
  • Azole
  • Heteroaromatic compound
  • Thiadiazole
  • 1,2-aminoalcohol
  • Secondary alcohol
  • Secondary amine
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Carboxylic acid
  • Secondary aliphatic amine
  • Dialkyl ether
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkNot Available
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 Solubility0.27 g/LALOGPS
logP1.44ALOGPS
logP1.34ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14.08ChemAxon
pKa (Strongest Basic)9.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.74 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity83.92 m³·mol⁻¹ChemAxon
Polarizability34.04 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-000f-2920000000-91894292da1d54216ce2Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000f-2920000000-77ca3414f85c2d282943Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-000f-2920000000-91894292da1d54216ce2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-104e833037eda14bc188Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000900000-104e833037eda14bc188Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000900000-104e833037eda14bc188Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-06581d1b547dc370759dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000900000-06581d1b547dc370759dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000900000-06581d1b547dc370759dSpectrum
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 IDDBSALT000989
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 ID9600
PubChem Compound ID5281056
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available