Record Information
Version1.0
Creation Date2016-05-19 03:12:39 UTC
Update Date2016-11-09 01:14:05 UTC
Accession NumberCHEM009871
Identification
Common NameLanthanum oxide (La2O3)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Ethyl 2-chloro-4,6-dihydroxypyridine-3-carboxylic acidGenerator
Chemical FormulaC8H8ClNO4
Average Molecular Mass217.610 g/mol
Monoisotopic Mass217.014 g/mol
CAS Registry Number1312-81-8
IUPAC Nameethyl 2-chloro-4,6-dihydroxypyridine-3-carboxylate
Traditional Nameethyl 2-chloro-4,6-dihydroxypyridine-3-carboxylate
SMILESCCOC(=O)C1=C(Cl)N=C(O)C=C1O
InChI IdentifierInChI=1S/C8H8ClNO4/c1-2-14-8(13)6-4(11)3-5(12)10-7(6)9/h3H,2H2,1H3,(H2,10,11,12)
InChI KeyXAMKYZWQQAAKRH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
  • Pyridine carboxylic acid
  • Dihydropyridine
  • 2-halopyridine
  • Pyridinone
  • Hydroxypyridine
  • Aryl chloride
  • Aryl halide
  • Hydropyridine
  • Vinylogous amide
  • Vinylogous acid
  • Vinylogous halide
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility3.92 g/LALOGPS
logP2ALOGPS
logP2.58ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.57ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area79.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.82 m³·mol⁻¹ChemAxon
Polarizability19.55 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, Positivesplash10-014i-0590000000-e692a1879fb5fe6e4e61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xr-1950000000-689bfecd223f6e6b9457Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-4900000000-763361a688b137a6f187Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1790000000-5f410cc93391f6cbd6e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d2dc4c5b728ece146513Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-5900000000-076f38b555b2219e6f5aSpectrum
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 ID53393186
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available