1,5-dihydro-3-isopropyl-8-methyl-[1,3]dioxepino[5,6-c]pyridin-9-yl acetate (CHEM043008)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:31:35 UTC
Update Date2026-03-31 16:40:37 UTC
Accession NumberCHEM043008
Identification
Common Name1,5-dihydro-3-isopropyl-8-methyl-[1,3]dioxepino[5,6-c]pyridin-9-yl acetate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-Methyl-3-(propan-2-yl)-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl acetic acidGenerator
Chemical FormulaC14H19NO4
Average Molecular Mass265.309 g/mol
Monoisotopic Mass265.131 g/mol
CAS Registry Number92671-67-5
IUPAC Name8-methyl-3-(propan-2-yl)-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl acetate
Traditional Name3-isopropyl-8-methyl-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl acetate
SMILESCC(C)C1OCC2=C(CO1)C(OC(C)=O)=C(C)N=C2
InChI IdentifierInChI=1S/C14H19NO4/c1-8(2)14-17-6-11-5-15-9(3)13(19-10(4)16)12(11)7-18-14/h5,8,14H,6-7H2,1-4H3
InChI KeyBINHDFHXALYLJN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen 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 Solubility4.73 g/LALOGPS
logP1.89ALOGPS
logP1.53ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)4.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.65 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.33 m³·mol⁻¹ChemAxon
Polarizability28.37 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, Positivesplash10-014i-2390000000-a4d61f397d9cb9e19fa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kc6-0910000000-7a7f1b141f5f14deb293Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9600000000-95fda9ffa4772fcaaab6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1190000000-94327d3d9233bd7c0609Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5390000000-6d735bc48e80883c2d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0596-4910000000-15b9b6e98083b4f0d725Spectrum
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 ID11196358
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available