Np mrd loader

Record Information
Version2.0
Created at2024-09-11 08:37:17 UTC
Updated at2024-09-11 08:37:17 UTC
NP-MRD IDNP0336962
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethoxy-6-methylpyrazine
Description2-Ethoxy-6-methylpyrazine, also known as pyrazine, 6-ethoxy-2-methyl, belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 2-Ethoxy-6-methylpyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethoxy-6-methylpyrazine is a nutty and roasted tasting compound. Outside of the human body,.
Structure
Thumb
Synonyms
ValueSource
2-Ethoxy-6-methyl-pyrazineHMDB
Pyrazine, 6-ethoxy-2-methylHMDB
Chemical FormulaC7H10N2O
Average Mass138.1671 Da
Monoisotopic Mass138.07931 Da
IUPAC Name2-ethoxy-6-methylpyrazine
Traditional Name2-ethoxy-6-methylpyrazine
CAS Registry NumberNot Available
SMILES
CCOC1=CN=CC(C)=N1
InChI Identifier
InChI=1S/C7H10N2O/c1-3-10-7-5-8-4-6(2)9-7/h4-5H,3H2,1-2H3
InChI KeyXBLZVFYOCZVABA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.68ALOGPS
logP0.46ChemAxon
logS0.04ALOGPS
pKa (Strongest Basic)0.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.86 m³·mol⁻¹ChemAxon
Polarizability14.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040144
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019841
KNApSAcK IDNot Available
Chemspider ID94267
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104421
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available