Benzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)- (CHEM014735)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:35:11 UTC
Update Date2016-11-09 01:15:04 UTC
Accession NumberCHEM014735
Identification
Common NameBenzoxazole, 2,2'-(2,5-thiophenediyl)bis[5-(1,1-dimethylethyl)-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,5-Bis(5-tert-butylbenzoxazol-2-yl)thiopheneMeSH
4,4'-Bis(2-di(2-hydroxyethyl)amino-4-(3-sulphophenylamino)-1,3,5-triazine-6-ylamino)stilbene-2,2'-disulphonic acidMeSH
Uvitex 2bMeSH
Chemical FormulaC26H26N2O2S
Average Molecular Mass430.570 g/mol
Monoisotopic Mass430.171 g/mol
CAS Registry Number7128-64-5
IUPAC Name5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
Traditional Name5-tert-butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)C1=CC2=C(OC(=N2)C2=CC=C(S2)C2=NC3=C(O2)C=CC(=C3)C(C)(C)C)C=C1
InChI IdentifierInChI=1S/C26H26N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7-14H,1-6H3
InChI KeyAIXZBGVLNVRQSS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazoles
Sub ClassNot Available
Direct ParentBenzoxazoles
Alternative Parents
Substituents
  • Benzoxazole
  • 2,5-disubstituted thiophene
  • Benzenoid
  • Azole
  • Oxazole
  • Thiophene
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen 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 Solubility0.0019 g/LALOGPS
logP7.52ALOGPS
logP7.58ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)0.071ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity143.6 m³·mol⁻¹ChemAxon
Polarizability51.69 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-723f4a8e37286ce6141cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0002900000-df58d59970f3b69c1ebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1006900000-88bebc8f36b2309d37b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-fe3131219d5da89218b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000900000-80acf4370759be94b5cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-0004900000-a5ef54d0f1f14a4c34aaSpectrum
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 ID292429
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available