5-amino-2-chlorobenzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester (CHEM043297)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:47:58 UTC
Update Date2016-11-09 01:22:54 UTC
Accession NumberCHEM043297
Identification
Common Name5-amino-2-chlorobenzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC14H16ClNO4
Average Molecular Mass297.740 g/mol
Monoisotopic Mass297.077 g/mol
CAS Registry Number174489-43-1
IUPAC Nameprop-2-en-1-yl 2-(5-amino-2-chlorobenzoyloxy)-2-methylpropanoate
Traditional Nameprop-2-en-1-yl 2-(5-amino-2-chlorobenzoyloxy)-2-methylpropanoate
SMILESCC(C)(OC(=O)C1=C(Cl)C=CC(N)=C1)C(=O)OCC=C
InChI IdentifierInChI=1S/C14H16ClNO4/c1-4-7-19-13(18)14(2,3)20-12(17)10-8-9(16)5-6-11(10)15/h4-6,8H,1,7,16H2,2-3H3
InChI KeyRGPKEFLHWNRAPS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Vinylogous halide
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Organochloride
  • Organohalogen compound
  • Organooxygen compound
  • Primary amine
  • Amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen 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 Solubility0.082 g/LALOGPS
logP3.15ALOGPS
logP3.11ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)2.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.62 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity76.81 m³·mol⁻¹ChemAxon
Polarizability29.49 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, Positivesplash10-0f9y-4790000000-6e102061c95beb684d9eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9420000000-135315304c2678b9ba1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-7900000000-2096e7c486a156d7ecdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0092-2980000000-f31440ce8cd32c871645Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-5690000000-a20b425b3276454a16d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-4910000000-59c11149fb3b53f886b3Spectrum
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 ID10968509
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available