dimethyl 5-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azoterephthalate (CHEM045479)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:19:59 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045479
Identification
Common Namedimethyl 5-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azoterephthalate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-{2-[3,5-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 Number29920-31-8
IUPAC Name2-{2-[3,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid
Traditional Name2-{2-[3,5-bis(methoxycarbonyl)phenyl]diazen-1-yl}-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid
SMILESCOC(=O)C1=CC(=CC(=C1)N=NC(C(C)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2)C(=O)OC
InChI IdentifierInChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-13-4-5-15-16(9-13)24-21(31)23-15)26-25-14-7-11(19(29)32-2)6-12(8-14)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)
InChI KeyIHRACTUONPFMSI-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentm-Phthalate esters
Alternative Parents
Substituents
  • Meta-phthalic acid ester
  • Meta_phthalic_acid
  • Benzoate ester
  • Benzimidazole
  • Benzoyl
  • Beta-hydroxy ketone
  • Dicarboxylic acid or derivatives
  • Azole
  • Heteroaromatic compound
  • Methyl ester
  • Imidazole
  • Azo compound
  • Carboxylic acid ester
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen 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
logP3.11ALOGPS
logP2.36ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
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
Polarizability45.49 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-0950800000-47b8bc6761839f959209Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0910100000-386c463c6333bc9167dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0900000000-101f1d62c05f6e778e1cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-0090400000-a2d18a3580806f4ac5c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1292200000-3d59e39d6504a293b9ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0592-3940000000-08c81e6e45ebbbb3f629Spectrum
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 ID121754
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available