4-Amino-2-chloro-6,7-dimethoxyquinazoline (CHEM020692)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (25)XML
Record Information
Version1.0
Creation Date2016-05-22 07:19:40 UTC
Update Date2026-08-17 21:04:19 UTC
Accession NumberCHEM020692
Identification
Common Name4-Amino-2-chloro-6,7-dimethoxyquinazoline
ClassSmall Molecule
Description4-Amino-2-chloro-6,7-dimethoxyquinazoline is an organic compound with the formula C10H10ClN3O2 and an average molecular weight of 239.66 g/mol. 4-Amino-2-chloro-6,7-dimethoxyquinazoline belongs to the benzodiazines, a subclass of diazanaphthalenes within the organic compounds. This substance is identified as being found in or released from drinking water and water supply sources. The recorded exposure route for this compound is oral.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H10ClN3O2
Average Molecular Mass239.660 g/mol
Monoisotopic Mass239.046 g/mol
CAS Registry Number23680-84-4
IUPAC Name2-chloro-6,7-dimethoxyquinazolin-4-amine
Traditional Name2-chloro-6,7-dimethoxy-3H-quinazolin-4-imine
SMILESCOC1=C(OC)C=C2C(=N)NC(Cl)=NC2=C1
InChI IdentifierInChI=1S/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)
InChI KeyHWIIAAVGRHKSOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • Anisole
  • Alkyl aryl ether
  • Aminopyrimidine
  • 2-halopyrimidine
  • Halopyrimidine
  • Aryl chloride
  • Aryl halide
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organochloride
  • Organohalogen compound
  • Primary amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.065 g/LALOGPS
logP1.32ALOGPS
logP1.59ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.34ChemAxon
pKa (Strongest Basic)1.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.7 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity73.5 m³·mol⁻¹ChemAxon
Polarizability23.14 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, Positivesplash10-0006-0090000000-ca04b7e820899a1fea2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-8f78a05adc37c5694ac8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-1940000000-19c9a44afda6a15fbe5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9ce495babb8b19bd10a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-b32dc7541fb818416985Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h9u-0930000000-5a916ff0629ad9e9ad69Spectrum
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 ID90235
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available