4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester (CHEM015313)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:48:14 UTC
Update Date2016-11-09 01:15:11 UTC
Accession NumberCHEM015313
Identification
Common Name4-Pyrimidinecarboxylic acid, 6-amino-5-chloro-2-cyclopropyl-, methyl ester
ClassSmall Molecule
DescriptionA pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Amino-5-chloro-2-cyclopropyl-6-methoxycarbonylpyrimidineChEBI
Aminocyclopyrachlor methylChEBI
Aminocyclopyrachlor methyl esterChEBI
DPX-KJM44ChEBI
Methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylateChEBI
Methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acidGenerator
Methyl 6-amino-5-chloro-2-cyclopropylpyrimidine-4-carboxylic acidGenerator
Chemical FormulaC9H10ClN3O2
Average Molecular Mass227.650 g/mol
Monoisotopic Mass227.046 g/mol
CAS Registry Number858954-83-3
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-imino-1,6-dihydropyrimidine-4-carboxylate
Traditional Namemethyl 5-chloro-2-cyclopropyl-6-imino-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C(Cl)C(=N)NC(=N1)C1CC1
InChI IdentifierInChI=1S/C9H10ClN3O2/c1-15-9(14)6-5(10)7(11)13-8(12-6)4-2-3-4/h4H,2-3H2,1H3,(H2,11,12,13)
InChI KeyMDWRNPOBHVLALB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidinecarboxylic acids
Alternative Parents
Substituents
  • Hydropyrimidine carboxylic acid derivative
  • Pyrimidine-6-carboxylic acid
  • Halopyrimidine
  • Aryl chloride
  • Aryl halide
  • Hydropyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Methyl ester
  • Vinylogous halide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen 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 Solubility0.16 g/LALOGPS
logP1.14ALOGPS
logP1.06ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)7.11ChemAxon
pKa (Strongest Basic)-0.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity66.09 m³·mol⁻¹ChemAxon
Polarizability21.78 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-004i-0490000000-b8358fa3e79cc495cc70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-3980000000-e962780bdbd13eb4b5a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9800000000-a076611e0403f2b5aebcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0690000000-bf0d7f273cd6924274c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-3950000000-ae0f7a476b493d21f703Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057l-9300000000-ffa56193724838bbb206Spectrum
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 ID63215
PubChem Compound ID16725794
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=19063674
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21594961
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