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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:46 UTC
Update Date2019-07-23 06:07:36 UTC
HMDB IDHMDB0030906
Secondary Accession Numbers
  • HMDB30906
Metabolite Identification
Common Name1,4-Dimethylpyrrolo[1,2-a]pyrazine
Description1,4-Dimethylpyrrolo[1,2-a]pyrazine 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. 1,4-Dimethylpyrrolo[1,2-a]pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862056
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.1891
Monoisotopic Molecular Weight146.08439833
IUPAC Name1,4-dimethylpyrrolo[1,2-a]pyrazine
Traditional Name1,4-dimethylpyrrolo[1,2-a]pyrazine
CAS Registry Number64608-63-5
SMILES
CC1=CN=C(C)C2=CC=CN12
InChI Identifier
InChI=1S/C9H10N2/c1-7-6-10-8(2)9-4-3-5-11(7)9/h3-6H,1-2H3
InChI KeyFRKUPFZWTZZLGN-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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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
Water Solubility7 g/LALOGPS
logP1.57ALOGPS
logP0.72ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)0.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.72 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-47eaf4dbec95a7734677Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-e56dfed5a77779c7759aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-80d05612d06cdea9eabfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015d-9500000000-d48c482971e0684b54cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-ddf284902bb9eb064d35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-e0737f6ec2f96e3c7fe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-2900000000-12be7d34b8834debd436Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002871
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12382420
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .