dimethyl 2-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]terephthalate (CHEM045495)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:21:20 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045495
Identification
Common Namedimethyl 2-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]terephthalate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidateGenerator
Chemical FormulaC21H19N5O7
Average Molecular Mass453.411 g/mol
Monoisotopic Mass453.128 g/mol
CAS Registry Number35636-63-6
IUPAC Name2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid
Traditional Name2-{2-[2,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid
SMILESCOC(=O)C1=CC(N=NC(C(C)=O)C(O)=NC2=CC3=C(C=C2)N=C(O)N3)=C(C=C1)C(=O)OC
InChI IdentifierInChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)
InChI KeyKEZJTZQNDCLRDB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Phthalate esters
Alternative Parents
Substituents
  • Para-phthalic acid ester
  • Para_phthalic_acid
  • Benzoate ester
  • Benzimidazole
  • Benzoyl
  • Dicarboxylic acid or derivatives
  • Beta-hydroxy ketone
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Methyl ester
  • Carboxylic acid ester
  • Azo compound
  • Ketone
  • Carboximidic acid
  • Carboximidic acid derivative
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • 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 Solubility0.027 g/LALOGPS
logP3.08ALOGPS
logP2.38ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)1.23ChemAxon
pKa (Strongest Basic)3.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area175.89 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity117.65 m³·mol⁻¹ChemAxon
Polarizability45.22 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0f6t-0640900000-6b4b7626cf7af15c051fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0910100000-ab62fd5a27c3de1d3bd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0911000000-2b35f8b91b306e6fd3efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0091300000-250afc05384cfc83a3feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ftb-0294200000-051f7591927df37084f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-3950000000-1a60a5f0cc43cc40a3f6Spectrum
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 ID118250
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available