Bromobenzodifuranylisopropylamine (Bromodragon Fly) (CHEM045948)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:50:39 UTC
Update Date2016-11-09 01:23:26 UTC
Accession NumberCHEM045948
Identification
Common NameBromobenzodifuranylisopropylamine (Bromodragon Fly)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-2-amino-1-(8-bromobenzo(1,2-b-5,4-B')difuran-4-yl)propaneMeSH
BromodragonflyMeSH
Chemical FormulaC13H12BrNO2
Average Molecular Mass294.148 g/mol
Monoisotopic Mass293.005 g/mol
CAS Registry Number502759-67-3
IUPAC Name(2R)-1-{8-bromo-4,10-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,11-pentaen-2-yl}propan-2-amine
Traditional Name(2R)-1-{8-bromo-4,10-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5,8,11-pentaen-2-yl}propan-2-amine
SMILES[H][C@](C)(N)CC1=C2C=COC2=C(Br)C2=C1OC=C2
InChI IdentifierInChI=1S/C13H12BrNO2/c1-7(15)6-10-8-2-4-17-13(8)11(14)9-3-5-16-12(9)10/h2-5,7H,6,15H2,1H3/t7-/m1/s1
InChI KeyGIKPTWKWYXCBEC-SSDOTTSWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodifurans. These are organic heterocyclic compounds containing a to furan rings fused to a central benzene ring. They can be grouped in angular and linear benzodifurans.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassBenzodifurans
Direct ParentBenzodifurans
Alternative Parents
Substituents
  • Benzodifuran
  • Aralkylamine
  • Aryl bromide
  • Aryl halide
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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
logP3.56ALOGPS
logP2.89ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)9.8ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.01 m³·mol⁻¹ChemAxon
Polarizability26.62 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, Positivesplash10-002f-0090000000-052fba6265c8a3d05038Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0090000000-c0cdc3439385e7cd4388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kk-9180000000-6729302a97c8d2bf3601Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-1edcf8820692715ae6f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-d256a62b8c98c9992768Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01pk-0190000000-0625236769df71e7d3a1Spectrum
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 ID10544447
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available