Record Information
Version1.0
Creation Date2016-05-22 05:12:00 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018382
Identification
Common NameTocainide hydrochloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
TonocardKegg
2-Amino-N-(2,6-dimethylphenyl)propanimidate hydrochlorideGenerator
XylotocanMeSH
Tocainide monohydrochloride, (+-)-isomerMeSH
Tocainide monohydrochloride, (S)-isomerMeSH
TocainideMeSH
Tocainide monohydrobromide, (R)-isomerMeSH
Tocainide, (+-)-isomerMeSH
Tocainide, (R)-isomerMeSH
AstraZeneca brand OF tocainide hydrochlorideMeSH
Tocainide monohdyrochloride, (R)-isomerMeSH
Tocainide monohydrochlorideMeSH
Tocainide, (S)-isomerMeSH
Tocainide hydrochlorideMeSH
Hydrochloride, tocainideMeSH
Chemical FormulaC11H17ClN2O
Average Molecular Mass228.720 g/mol
Monoisotopic Mass228.103 g/mol
CAS Registry Number35891-93-1
IUPAC Name2-amino-N-(2,6-dimethylphenyl)propanimidic acid hydrochloride
Traditional Nametocainide hydrochloride
SMILESCl.CC(N)C(O)=NC1=C(C)C=CC=C1C
InChI IdentifierInChI=1S/C11H16N2O.ClH/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12;/h4-6,9H,12H2,1-3H3,(H,13,14);1H
InChI KeyAMZACPWEJDQXGW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Anilide
  • N-arylamide
  • Xylene
  • M-xylene
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organic oxide
  • Hydrochloride
  • Organic nitrogen compound
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.47 g/LALOGPS
logP1.4ALOGPS
logP0.35ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.61 m³·mol⁻¹ChemAxon
Polarizability21.8 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-004i-0090000000-aeca7bc1505bd504702dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0090000000-aeca7bc1505bd504702dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090000000-aeca7bc1505bd504702dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-3e13149199ad9e73ca24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-3e13149199ad9e73ca24Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0090000000-3e13149199ad9e73ca24Spectrum
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 IDDBSALT001138
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available