Bromacil, lithium salt (CHEM004547)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:50:14 UTC
Update Date2016-11-09 01:09:22 UTC
Accession NumberCHEM004547
Identification
Common NameBromacil, lithium salt
ClassSmall Molecule
Description
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H12BrLiN2O2
Average Molecular Mass267.050 g/mol
Monoisotopic Mass266.024 g/mol
CAS Registry Number53404-19-6
IUPAC Namelithium(1+) ion 5-bromo-3-(butan-2-yl)-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ide
Traditional Namelithium(1+) ion 5-bromo-6-methyl-2,4-dioxo-3-(sec-butyl)-1H-pyrimidin-1-ide
SMILES[Li+].CCC(C)N1C(=O)[N-]C(C)=C(Br)C1=O
InChI IdentifierInChI=1S/C9H13BrN2O2.Li/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14;/h5H,4H2,1-3H3,(H,11,13,14);/q;+1/p-1
InChI KeyVIMSQXDDXJYTLW-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentHalopyrimidines
Alternative Parents
Substituents
  • Halopyrimidine
  • Pyrimidone
  • Aryl bromide
  • Aryl halide
  • Hydropyrimidine
  • Heteroaromatic compound
  • Lactam
  • Organic metal halide
  • Organic lithium salt
  • Azacycle
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organobromide
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility9.95 g/LALOGPS
logP1.3ALOGPS
logP1.69ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.19 m³·mol⁻¹ChemAxon
Polarizability22.04 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-014i-0090000000-b3f109994294e3780a85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gi0-5390000000-d58919d2d24f4203558cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054k-9200000000-0e219b8d5c34dec3f3d6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0490000000-7e7bbc5e6596fb2d5363Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016u-1790000000-ad5f7ec597f30356549bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9300000000-756102dd8ddae88826d8Spectrum
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 ID18772494
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available