Flavoxate hydrochloride (CHEM019611)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:20:22 UTC
Update Date2016-11-09 01:16:01 UTC
Accession NumberCHEM019611
Identification
Common NameFlavoxate hydrochloride
ClassSmall Molecule
DescriptionThe hydrochloride salt of flavoxate.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochlorideChEBI
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate hydrochlorideChEBI
Flavoxate HCLChEBI
UrispasChEBI
2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid hydrochlorideGenerator
2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid hydrochlorideGenerator
Flavoxic acid HCLGenerator
Flavoxic acid hydrochlorideGenerator
Cahill may roberts brand OF flavoxate hydrochlorideMeSH
FlavoxateMeSH
Hydrochloride, flavoxateMeSH
BladurilMeSH
Hoechst brand OF flavoxate hydrochlorideMeSH
Negma brand OF flavoxate hydrochlorideMeSH
Shire brand OF flavoxate hydrochlorideMeSH
Byk brand OF flavoxate hydrochlorideMeSH
Pierre fabre brand OF flavoxate hydrochlorideMeSH
UronidMeSH
ortho Brand OF flavoxate hydrochlorideMeSH
Recordati brand OF flavoxate hydrochlorideMeSH
SpasuretMeSH
Chemical FormulaC24H26ClNO4
Average Molecular Mass427.921 g/mol
Monoisotopic Mass427.155 g/mol
CAS Registry Number3717-88-2
IUPAC Name2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride
Traditional Nameflavoxate hydrochloride
SMILESCl.CC1=C(OC2=C(C=CC=C2C(=O)OCCN2CCCCC2)C1=O)C1=CC=CC=C1
InChI IdentifierInChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
InChI KeyXOEVKNFZUQEERE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct ParentFlavones
Alternative Parents
Substituents
  • Flavone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Monocyclic benzene moiety
  • Piperidine
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Hydrochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
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 Solubility0.015 g/LALOGPS
logP3.65ALOGPS
logP4.24ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)7.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity113.51 m³·mol⁻¹ChemAxon
Polarizability43.89 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-2b71090ef98f01161da8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-2b71090ef98f01161da8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0000900000-2b71090ef98f01161da8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-d3d20405b634941479d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-d3d20405b634941479d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000900000-d3d20405b634941479d5Spectrum
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 IDDBSALT000407
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 LinkFlavoxate
Chemspider IDNot Available
ChEBI ID5089
PubChem Compound ID441345
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21042486
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=2461883
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3350206
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=5163920
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6367811