10,11-Dihydroxy-10,11-dihydrocarbamazepin (CHEM042598)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:00:16 UTC
Update Date2016-11-09 01:22:43 UTC
Accession NumberCHEM042598
Identification
Common Name10,11-Dihydroxy-10,11-dihydrocarbamazepin
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamideKegg
10,11-DihydroxycarbamazepineKegg
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (trans-(+-))-isomerMeSH
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (trans)-isomerMeSH
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (10S,trans)-isomerMeSH
10,11-Dihydro-10,11-transdihydroxycarbamazepineMeSH
10,11-Dihydroxy-10,11-dihydrocarbamazepineMeSH
10,11-Dihydro-10,11-dihydroxycarbamazepineMeSH
CBZDMeSH
Carbamazepine-10,11-diolMeSH
Carbazepine 10,11-diolMeSH
Carbamazepine-10,11-transdiolMeSH
10,11-Dihydro-10,11-dihydroxy-5H-dibenzazepine-5-carboxamide, (cis)-isomerMeSH
9,10-Dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidateGenerator
9,10-Dihydroxy-2-azatricyclo[9.4.0.0,]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidateGenerator
Chemical FormulaC15H14N2O3
Average Molecular Mass270.288 g/mol
Monoisotopic Mass270.100 g/mol
CAS Registry Number35079-97-1
IUPAC Name9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
Traditional Name9,10-dihydroxy-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxamide
SMILESNC(=O)N1C2=CC=CC=C2C(O)C(O)C2=CC=CC=C12
InChI IdentifierInChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)
InChI KeyPRGQOPPDPVELEG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassDibenzazepines
Direct ParentDibenzazepines
Alternative Parents
Substituents
  • Dibenzazepine
  • Azepine
  • Benzenoid
  • 1,2-diol
  • Isourea
  • Secondary alcohol
  • Carboximidic acid derivative
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Imine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility1.8 g/LALOGPS
logP0.76ALOGPS
logP0.81ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)12.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity73.49 m³·mol⁻¹ChemAxon
Polarizability27.21 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0fk9-0090000000-d7541d75b0016367ffc1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0090000000-90acf3cf133b3eb4dae8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvj-2790000000-587821a22e593c73e78aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mo-5090000000-e7f69c99e21a7e9481cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2090000000-0186575396f5e16396daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-d0fd2a3bfae03b7769b6Spectrum
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 ID83852
Kegg Compound IDC07495
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available