Record Information
Version1.0
Creation date2010-04-08 22:13:55 UTC
Update date2019-11-26 03:16:38 UTC
Primary IDFDB018761
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3-Aminopropoxy)guanidine
DescriptionConstituent of Canavalia gladiata (swordbean). (3-Aminopropoxy)guanidine is found in pulses.
CAS Number97091-01-5
Structure
Thumb
Synonyms
SynonymSource
g-Guanidinooxypropylaminedb_source
Guanidinooxypropylaminebiospider
Predicted Properties
PropertyValueSource
Water Solubility3.57 g/LALOGPS
logP-1.5ALOGPS
logP-1.5ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)10.57ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.41 m³·mol⁻¹ChemAxon
Polarizability14.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H12N4O
IUPAC name1-(3-aminopropoxy)guanidine
InChI IdentifierInChI=1S/C4H12N4O/c5-2-1-3-9-8-4(6)7/h1-3,5H2,(H4,6,7,8)
InChI KeyJGMONYLSKFKAJN-UHFFFAOYSA-N
Isomeric SMILESNCCCONC(N)=N
Average Molecular Weight132.1643
Monoisotopic Molecular Weight132.101111026
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 36.35%; H 9.15%; N 42.39%; O 12.11%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(3-Aminopropoxy)guanidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0536-9000000000-beb3ed3382c4fb6e3a3eSpectrum
Predicted GC-MS(3-Aminopropoxy)guanidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0apl-9700000000-acd93a45b4db2a5a39cc2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9100000000-42630d9ad8c96d6438392015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-75d0428df48af006a1a22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-9500000000-f6aa7b027a1fcc1e3fa52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-b4423f029e42ad0e8f2d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b91504b0a5a6ab0122d52015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-2af1f0cde86d66b9d7d12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adl-9000000000-17e9188ed13cbf2924792021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-bad65105eee5eb27af692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-5900000000-89ddb9c8584316de71be2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-65fd0b1433ca14d6e9ed2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1c8520c5f7efb1187e432021-09-24View Spectrum
NMRNot Available
ChemSpider ID112164
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID126170
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39228
CRC / DFC (Dictionary of Food Compounds) IDLMP82-R:LMP82-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference