Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2015-07-20 21:34:27 UTC
Primary IDFDB000784
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiazenedicarboxamide
DescriptionBleaching agent for flour
CAS Number123-77-3
Structure
Thumb
Synonyms
SynonymSource
(e)-N-[(C-Hydroxycarbonimidoyl)imino]carbamimidateGenerator
1,1'-AzobiscarbamideHMDB
1,1'-Azobis[formamide]HMDB
1,1'-AzodiformamideHMDB
AZM 2SHMDB
Azobis ca 110bHMDB
Azobis ca 51CHMDB
AzobiscarbonamideHMDB
AzobiscarboxamideHMDB
AzobisformamideHMDB
AzocelHMDB
AzodicarbamideHMDB
AzodicarboamideHMDB
AzodicarbonamideHMDB
AzodicarboxamideHMDB
Azodicarboxylic acid diamideHMDB
AzodiformamideHMDB
Azoform aHMDB
AzoformamideHMDB
AzoplastoneHMDB
Celogen azHMDB
EviporHMDB
Genitron epcHMDB
Paramid K1HMDB
VinyforHMDB
1,1-AzobisformamideHMDB
Azobis CA 110Bdb_source
Azobis CA 51Cdb_source
Azoform Adb_source
Celogen AZdb_source
Diazenedicarboxamidedb_source
Genitron EPCdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP-1ALOGPS
logP-0.51ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.36 m³·mol⁻¹ChemAxon
Polarizability9.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H4N4O2
IUPAC name(E)-N-[(C-hydroxycarbonimidoyl)imino]carbamimidic acid
InChI IdentifierInChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
InChI KeyXOZUGNYVDXMRKW-AATRIKPKSA-N
Isomeric SMILESOC(=N)\N=N\C(O)=N
Average Molecular Weight116.0788
Monoisotopic Molecular Weight116.033425392
Classification
Description belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAzo compounds
Direct ParentAzo compounds
Alternative Parents
Substituents
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 20.69%; H 3.47%; N 48.27%; O 27.57%DFC
Melting PointMp 225° (180°)DFC
Boiling PointNot Available
Experimental Water Solubility0.035 mg/mL at 20 oCVERSCHUEREN,K (1996)
Experimental logP-1.70VERSCHUEREN,K (1996)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d9507c6601ed8a1597f5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-d9507c6601ed8a1597f5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-c307f8e6893df84fd2ceView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-4900000000-232f2521a6984367eb01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9600000000-911e5d6523695f11747dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-05b9dcc86a3c5daa2825View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1ccba6e08aa707e5f9d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-9400000000-94d273da4c163d9188caView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9000000000-f5939e858def38d57aa3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-25ff1dc3f963a249f5d8View in MoNA
ChemSpider ID4575589
ChEMBL IDCHEMBL28517
KEGG Compound IDNot Available
Pubchem Compound ID5462814
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29616
CRC / DFC (Dictionary of Food Compounds) IDBHG11-N:BHG19-V
EAFUS ID267
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1040011
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference