4-Methylpyrrolo[1,2-a]pyrazine (CHEM027417)

Record Information
Version1.0
Creation Date2016-05-25 23:43:35 UTC
Update Date2026-08-25 03:34:13 UTC
Accession NumberCHEM027417
Identification
Common Name4-Methylpyrrolo[1,2-a]pyrazine
ClassSmall Molecule
Description
4-Methylpyrrolo[1,2-a]pyrazine is a component of roast beef aroma.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDF3D SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H8N2
Average Molecular Mass132.163 g/mol
Monoisotopic Mass132.069 g/mol
CAS Registry Number64608-60-2
IUPAC Name4-methylpyrrolo[1,2-a]pyrazine
Traditional Name4-methylpyrrolo[1,2-a]pyrazine
SMILESCC1=CN=CC2=CC=CN12
InChI IdentifierInChI=1S/C8H8N2/c1-7-5-9-6-8-3-2-4-10(7)8/h2-6H,1H3
InChI KeyGCXGRZISVBCADH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrazines
Sub ClassNot Available
Direct ParentPyrrolopyrazines
Alternative Parents
Substituents
  • Pyrrolopyrazine
  • Pyrazine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen 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 Solubility20.2 g/LALOGPS
logP1.26ALOGPS
logP0.59ChemAxon
logS-0.82ALOGPS
pKa (Strongest Basic)-0.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.13 m³·mol⁻¹ChemAxon
Polarizability14.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0033173
FooDB IDFDB011182
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID507119
ChEBI ID173356
PubChem Compound ID583433
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.