Benzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, 1,1-dimethylethyl ester (CHEM043328)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:49:31 UTC
Update Date2016-11-09 01:22:54 UTC
Accession NumberCHEM043328
Identification
Common NameBenzoic acid, 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl]amino]-3-methyl-2-pyridinyl]-, 1,1-dimethylethyl ester
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(6-{3-[(tert-butoxy)carbonyl]phenyl}-5-methylpyridin-2-yl)-1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboximidateGenerator
Chemical FormulaC28H26F2N2O5
Average Molecular Mass508.522 g/mol
Monoisotopic Mass508.181 g/mol
CAS Registry Number1160221-25-9
IUPAC NameN-(6-{3-[(tert-butoxy)carbonyl]phenyl}-5-methylpyridin-2-yl)-1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboximidic acid
Traditional NameN-{6-[3-(tert-butoxycarbonyl)phenyl]-5-methylpyridin-2-yl}-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboximidic acid
SMILESCC1=C(N=C(C=C1)N=C(O)C1(CC1)C1=CC2=C(OC(F)(F)O2)C=C1)C1=CC(=CC=C1)C(=O)OC(C)(C)C
InChI IdentifierInChI=1S/C28H26F2N2O5/c1-16-8-11-22(31-23(16)17-6-5-7-18(14-17)24(33)37-26(2,3)4)32-25(34)27(12-13-27)19-9-10-20-21(15-19)36-28(29,30)35-20/h5-11,14-15H,12-13H2,1-4H3,(H,31,32,34)
InChI KeyPNTDZNIYDNNCJU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 2-phenylpyridine
  • Benzoate ester
  • Benzodioxole
  • Benzoic acid or derivatives
  • Benzoyl
  • N-arylamide
  • Methylpyridine
  • Cyclopropanecarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Imidolactam
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Oxacycle
  • Alkyl fluoride
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.00041 g/LALOGPS
logP5.75ALOGPS
logP8.4ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)0.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area90.24 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity131.3 m³·mol⁻¹ChemAxon
Polarizability52.09 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-1070960000-8a73dd9ebf28015331f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-2290400000-0a90ded33419be2c1ae3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-3951000000-8eb61ee359a084de5a53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2000490000-705afd1852eacc9715c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3101910000-011e5195bb80f97cd978Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9440000000-d21d7b64b9d6c2456fa5Spectrum
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 ID58473277
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available