Milrinone (CHEM016792)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:43:51 UTC
Update Date2016-11-09 01:15:28 UTC
Accession NumberCHEM016792
Identification
Common NameMilrinone
ClassSmall Molecule
DescriptionA member of the class of bipyridines that is 2-pyridone which is substituted at positions 3, 5, and 6 by cyano, pyrid-4-yl, and methyl groups, respectively. It is used (particularly intravenously, as the lactate) for the short-term management of severe heart failure.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrileChEBI
MilrinonaChEBI
MilrinonumChEBI
MilrilaKegg
Milrinone lactateHMDB
Sanofi winthrop brand OF milrinone lactateHMDB
CorotropeHMDB
Lactate, milrinoneHMDB
Sanofi brand OF milrinone lactateHMDB
Sanofi synthelabo brand OF milrinoneHMDB
CorotropHMDB
PrimacorHMDB
Sanofi synthelabo brand OF milrinone lactateHMDB
Chemical FormulaC12H9N3O
Average Molecular Mass211.219 g/mol
Monoisotopic Mass211.075 g/mol
CAS Registry Number78415-72-2
IUPAC Name6-methyl-2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridine-3-carbonitrile
Traditional Namemilrinone
SMILESCC1=C(C=C(C#N)C(=O)N1)C1=CC=NC=C1
InChI IdentifierInChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
InChI KeyPZRHRDRVRGEVNW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • 3-pyridinecarbonitrile
  • Methylpyridine
  • Hydroxypyridine
  • Heteroaromatic compound
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.21 g/LALOGPS
logP1.04ALOGPS
logP0.33ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.54ChemAxon
pKa (Strongest Basic)4.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.14 m³·mol⁻¹ChemAxon
Polarizability21.46 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0940000000-de414fd2987c2519246eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0090000000-1894d0a48fc2ccb74718Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0190000000-6ae34a9fd604b709bcc9Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-0970000000-c1a7f68e4f0eb27d6881Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-1900000000-8e2c336e4e2425cca486Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-014i-3900000000-047756d13498358fc54dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-03di-0290000000-b38b170217bbd9d7e25fSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-03di-0090000000-f64e7596402754a4b604Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-014i-3900000000-26c2c2e4a070ced0a357Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-014i-2910000000-9dd75ce90f4ff8815f0dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-03di-0090000000-45c345dcd4345833de38Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-03xr-1950000000-fdf8eb99b3742253c28cSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0290000000-2c8241b410d6b7086497Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03di-0790000000-fe6863cad241275fc104Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-01ta-1910000000-c2df049a2cac6a6ad313Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-03dj-3910000000-21cb0ac7a539590cf3a5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-08n9-7900000000-f774999fc6fb39238858Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00o1-9300000000-9b1eed78c20489183326Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004l-9100000000-c84b782dfa6c28c15ddcSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-IT , positivesplash10-001i-0900000000-969f8d74389284d0c167Spectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0790000000-fe6863cad241275fc104Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0006-0910000000-fc5d7b4b5d53b03f9466Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0090000000-dfb53eb6396012b925b6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-3900000000-dd390a8851bc45e040bcSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-0190000000-5c1f18ed05396375f825Spectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0090000000-f3e70a99a71448cab92aSpectrum
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 IDDB00235
HMDB IDHMDB0014380
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDMIL
Wikipedia LinkMilrinone
Chemspider ID4052
ChEBI ID50693
PubChem Compound ID4197
Kegg Compound IDC07224
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10634314
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14624413
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=14638547
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21905056
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21971319