Buformin (CHEM018978)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:43:52 UTC
Update Date2016-11-09 01:15:54 UTC
Accession NumberCHEM018978
Identification
Common NameBuformin
ClassSmall Molecule
DescriptionA member of the class of biguanides that is biguanide substituted by a butyl group at position 1. It is an antidiabetic drug with potential antitumor effect.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-ButylbiguanideChEBI
1-ButyldiguanideChEBI
BuforminaChEBI
BuformineChEBI
BuforminumChEBI
ButforminChEBI
ButylbiguanideChEBI
ButyldiguanideChEBI
GlybigidChEBI
N-Butyl-n'-(diaminomethylidene)guanidineChEBI
N-Butylimidodicarbonimidic diamideChEBI
N(1)-ButylbiguanideChEBI
W 37ChEBI
Silubin retardMeSH
1 ButylbiguanideMeSH
Grossmann brand OF buformin hydrochlorideMeSH
AdebitMeSH
andromaco Brand OF buforminMeSH
Buformin andromaco brandMeSH
GliporalMeSH
Retard, silubinMeSH
SilubinMeSH
Chemical FormulaC6H15N5
Average Molecular Mass157.217 g/mol
Monoisotopic Mass157.133 g/mol
CAS Registry Number692-13-7
IUPAC Name(E)-2-butyl-1-(diaminomethylidene)guanidine
Traditional Namebuformin
SMILESCCCC\N=C(/N)N=C(N)N
InChI IdentifierInChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
InChI KeyXSEUMFJMFFMCIU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentBiguanides
Alternative Parents
Substituents
  • Biguanide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility1.41 g/LALOGPS
logP-0.46ALOGPS
logP-0.35ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)11.52ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area102.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.64 m³·mol⁻¹ChemAxon
Polarizability17.67 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054x-9100000000-00c17f0c806f57d4364eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-0900000000-4c952c2932001fc76bc3Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-08fr-9600000000-75a14777c98b6cd11b79Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-6cc376bdd5912ce96059Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03di-9000000000-4f8114656056dbd77769Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-01ox-9000000000-d70f462a7d168d2bacbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-60f687095c8cd2435483Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0cdi-9400000000-fea986424cefcc48d426Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0r03-9100000000-b6ffbcb2b727233ccd21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-5900000000-da80d43546a6ab95d71aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-074i-9600000000-828d80b38a3fd8182bc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-9200000000-145a9cc98f686470caffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-4900000000-8b85c9d71a63d8ba4c7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022a-9100000000-4ce3b932b64a6ea95ab4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03kc-9000000000-08623f19b85b02ec9b23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9100000000-ff67357887ef89c3c80aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-a63373e58e75856276c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ea4502c4cac7ef45c47bSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDDB04830
HMDB IDHMDB0249431
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkBuformin
Chemspider ID2374
ChEBI ID3209
PubChem Compound ID2468
Kegg Compound IDC07674
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11337146
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12378556
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12681211
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=14618027
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15162388
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=15946656
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=16651735
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=2519422
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25804611
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=27328723
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=27398153
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=28193239
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=29400636
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=29403783
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=30918522
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=32459508
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=32615395
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=33817229
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=5022999
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=9132871