Carbinoxamine maleate (CHEM019636)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:21:26 UTC
Update Date2016-11-09 01:16:02 UTC
Accession NumberCHEM019636
Identification
Common NameCarbinoxamine maleate
ClassSmall Molecule
DescriptionThe maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleateChEBI
2-[(4-Chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleateChEBI
p-Carbinoxamine maleateChEBI
Paracarbinoxamine maleateChEBI
ClistinKegg
Karbinal erKegg
2-(p-Chloro-a-(2-(dimethylamino)ethoxy)benzyl)pyridine maleateGenerator
2-(p-Chloro-a-(2-(dimethylamino)ethoxy)benzyl)pyridine maleic acidGenerator
2-(p-Chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine maleic acidGenerator
2-(p-Chloro-α-(2-(dimethylamino)ethoxy)benzyl)pyridine maleateGenerator
2-(p-Chloro-α-(2-(dimethylamino)ethoxy)benzyl)pyridine maleic acidGenerator
2-[(4-Chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleic acidGenerator
p-Carbinoxamine maleic acidGenerator
Paracarbinoxamine maleic acidGenerator
Carbinoxamine maleic acidGenerator
CarbinoxamineMeSH
Histex CTMeSH
Histex I-eMeSH
Histex PDMeSH
(Z)-But-2-enedioate;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamineGenerator
Carbinoxamine maleateMeSH
Chemical FormulaC20H23ClN2O5
Average Molecular Mass406.860 g/mol
Monoisotopic Mass406.130 g/mol
CAS Registry Number3505-38-2
IUPAC Name(2Z)-but-2-enedioic acid; {2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]ethyl}dimethylamine
Traditional Namecarbinoxamine; maleic acid
SMILES[H]\C(=C(/[H])C(O)=O)C(O)=O.CN(C)CCOC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
InChI IdentifierInChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI KeyGVNWHCVWDRNXAZ-BTJKTKAUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzylethers
Direct ParentBenzylethers
Alternative Parents
Substituents
  • Benzylether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Pyridine
  • Unsaturated fatty acid
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility0.23 g/LALOGPS
logP3.03ALOGPS
logP3.27ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.36 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity82.13 m³·mol⁻¹ChemAxon
Polarizability31.63 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-0000900000-fc271fffcc7b6f8e5544Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-fc271fffcc7b6f8e5544Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000900000-fc271fffcc7b6f8e5544Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-bda8d70205e35aa37dadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-bda8d70205e35aa37dadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000900000-bda8d70205e35aa37dadSpectrum
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 IDDBSALT000963
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 LinkCarbinoxamine
Chemspider IDNot Available
ChEBI ID31353
PubChem Compound ID5282409
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available