3-Methoxy-2-(2-methylpropyl)pyrazine

  • GreenMolBD CID : 56
  • Molecular Formula : C9H14N2O
  • Molecular Weight : 166.224
  • Exact Molecular Mass : 166.111
  • IUPAC Name : 2-methoxy-3-(2-methylpropyl)pyrazine
  • InChI : InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
  • InChI Key : UXFSPRAGHGMRSQ-UHFFFAOYSA-N
  • Canonical SMILES : CC(C)CC1=NC=CN=C1OC
  • Isomeric SMILES : CC(C)Cc1c(nccn1)OC
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring.

1.2. Taxonomy Tree

1.3. Alternative Parent

Alkyl aryl ethers; Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Methoxypyrazine; Alkyl aryl ether; Heteroaromatic compound; Azacycle; Ether; Organic nitrogen compound; Organic oxygen compound; Organopnictogen compound; Hydrocarbon derivative; Organooxygen compound; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.68367 35.01 0 3 12 3 6 6 4.7126 243.526 197.92 0.682572

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-47.496763 0.98 -4.911 -9.45508 -0.36775 4.544

4. Compound Reactivity

DLP nRFG nLMR
3 0 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 1.0172 36605.2 0.135455 Mild Strong Severe Non-Degradable 0.0389766 75.6785

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes Yes Yes Yes Yes Yes

7. Synonyms

Name
2-ISOBUTYL-3-METHOXYPYRAZINE
24683-00-9
3-Isobutyl-2-methoxypyrazine
2-Methoxy-3-isobutylpyrazine
2-Methoxy-3-(2-methylpropyl)pyrazine
2-methoxy-3-isobutyl pyrazine
1dzk
Pyrazine, 2-methoxy-3-(2-methylpropyl)-
UNII-S327O0T12O
IBMP
3-methoxy-2-isobutylpyrazine
2-Isobutyl-3-methoxy-pyrazine
Pyrazine, 2-isobutyl-3-methoxy
Pyrazine, 2-methoxy, 3-isobutyl
Pyrazine, (2-methylpropyl)methoxy-
2-Methoxy-3-(2-methyl-propyl) pyrazine
AK116596
Pyrazine, 2-(2-methylpropyl)-3-methoxy
Pyrazine, 3-methoxy-2-(2-methylpropyl)
ST50307154
PRZ
Q-100308
Q-100318
Galbazine
FEMA No. 3132
2nnd
Pyrazine, 2-isobutyl-3-methoxy-
EINECS 246-402-1
PubChem8620
1qy1
ACMC-1CLYW
DSSTox_CID_30469
DSSTox_GSID_51907
CHEMBL97355
SCHEMBL113424
2-isobutyl-3-methoxy pyrazine
3-iso butyl-2-methoxypyrazine
AC1L1O06
Jsp004928
DTXSID9051907
BDBM12031
CTK0B5871
FEMA 3132
UXFSPRAGHGMRSQ-UHFFFAOYSA-
MolPort-001-768-185
UXFSPRAGHGMRSQ-UHFFFAOYSA-N
S327O0T12O
ZINC156517
ACN-S003350
KS-00000DQ0
ZX-AT029288
2-Isobutyl-3-methoxypyrazine, 8CI
Tox21_303996
2-Isobutyl-3-methoxypyrazine, 99%
ANW-25510
MFCD00006128
AKOS015837530
DB04512
FCH1115223
MCULE-7827160463
TRA0027354
VP40070
2-methoxy-3-(2-methylpropyl)-pyrazine
NCGC00357216-01
AJ-13829
AN-18712
CC-15393
HE001378
HE189645
HE328414
L291
SY015681
ZB006362
AX8006998
CAS-24683-00-9
DB-021268
KB-173321
KB-173462
KB-309281
TR-011368
2-Isobutyl-3-methoxypyrazine, >=99%, FG
FT-0612692
I0331
ST24040724
83M009
Z-4331
2-Isobutyl-3-methoxypyrazine, analytical standard
A817435
C-04799
I14-0726
I14-13659
2-Isobutyl-3-methoxypyrazine 100 ng/microl in Methanol
InChI=1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
142418-59-5
3-Methoxy-2-(2-methylpropyl)pyrazine

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
3-Methoxy-2-(2-methylpropyl)pyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Viola odorata Leaf 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
25 estrogen related receptor alpha ESRRA Homo sapiens 8.6349 1224841

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
131307109Amadis ChemicalSource URLSource DetailA817435Source Record URL
254771806Boc SciencesSource URLSource Detail24683-00-9Source Record URL
316396310abcr GmbHSource URLSource DetailAB117120Source Record URL
252418513MolepediaSource URLSource DetailM90186054PSource Record URL
318254223Chem-Space.com DatabaseSource URLSource DetailCSC000032453Source Record URL
249769013Day BiochemSource URLSource DetailDAYBIOCHEM20219Source Record URL
249793279Day BiochemSource URLSource DetailDAYBIOCHEM44485Source Record URL
88811169MolPortSource URLSource DetailMolPort-001-768-185Source Record URL
152247590CAPOTSource URLSource Detail8620Source Record URL
136907989CAPOTSource URLSource DetailPubChem8620Source Record URL
322071080Pi ChemicalsSource URLSource DetailPI-11933Source Record URL
172832106Nanjing KaimuboSource URLSource DetailKB-173321Source Record URL
172832203Nanjing KaimuboSource URLSource DetailKB-173462Source Record URL
251961523Nanjing KaimuboSource URLSource DetailKB-309281Source Record URL
318030851iChemical Technology USA IncSource URLSource DetailEBD13204Source Record URL
316604219ParchemSource URLSource Detail2067Source Record URL
316969899ParchemSource URLSource Detail33091Source Record URL
316605157ParchemSource URLSource Detail7236Source Record URL
275922968BePharm Ltd.Source URLSource DetailB6998Source Record URL
85175423ISpharmSource URLSource DetailI14-0726Source Record URL
104225640ISpharmSource URLSource DetailI14-13659Source Record URL
340509551LGC StandardsSource URLSource DetailDRE-C14394700Source Record URL
340513816LGC StandardsSource URLSource DetailDRE-XA14394700MESource Record URL
202540213Debye Scientific Co., LtdSource URLSource DetailDB-021268Source Record URL
206256988Vesino Industrial Co., LtdSource URLSource DetailVP40070Source Record URL
135553722TractusSource URLSource DetailTR-011368Source Record URL
252266164TractusSource URLSource DetailTRA0027354Source Record URL
137292875Acorn PharmaTech Product ListSource URLSource DetailACN-S003350Source Record URL
3588035331717 CheMall CorporationSource URLSource DetailBG03555104Source Record URL
3631996461717 CheMall CorporationSource URLSource DetailBG04179286Source Record URL
3604162841717 CheMall CorporationSource URLSource DetailBG07257572Source Record URL
255592947ZINCSource URLSource DetailZINC156517Source Record URL
57311385NovoSeekSource URLSource Detail32594Source Record URL
307089950AEchem Scientific Corporation, USASource URLSource DetailAE022385Source Record URL
252075734Bide Pharmatech Ltd.Source URLSource DetailBD6998Source Record URL
318513526CambridgeChemSource URLSource DetailT41002Source Record URL
143544921TimTecSource URLSource DetailST50307154Source Record URL
329748220Sigma-AldrichSource URLSource Detail06224_SIALSource Record URL
24857918Sigma-AldrichSource URLSource Detail297666_ALDRICHSource Record URL
24901478Sigma-AldrichSource URLSource DetailW313203_ALDRICHSource Record URL
348925290Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0443441Source Record URL
347264747LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01359985Source Record URL
164797846Finetech Industry LimitedSource URLSource DetailFT-0612692Source Record URL
252399842AHH Chemical co.,ltdSource URLSource DetailMB-00256Source Record URL
252372353AHH Chemical co.,ltdSource URLSource DetailMT-15994Source Record URL
126613893ChemMolSource URLSource Detail1035473Source Record URL
126673065ChemMolSource URLSource Detail49411714Source Record URL
255344898BiosynthSource URLSource DetailQ-100308Source Record URL
255344907BiosynthSource URLSource DetailQ-100318Source Record URL
162179763AK Scientific, Inc. (AKSCI)Source URLSource DetailL291Source Record URL
318468072Angene ChemicalSource URLSource DetailAGN-PC-0WA6U3Source Record URL
249716180ChangChemSource URLSource DetailCI-501Source Record URL
255441593OXCHEM CORPORATIONSource URLSource DetailAX8006998Source Record URL
374016582Combi-BlocksSource URLSource DetailOR-1350Source Record URL
223665676AN PharmaTechSource URLSource DetailAN-18712Source Record URL
253196223MculeSource URLSource DetailMCULE-7827160463Source Record URL
151976949AKos Consulting & SolutionsSource URLSource DetailAKOS015837530Source Record URL
354293842Chemenu Inc.Source URLSource DetailCM120376Source Record URL
374176370AA BLOCKSSource URLSource DetailAA003HEESource Record URL
312658572BiocoreSource URLSource DetailBIE037871Source Record URL
342480199Wubei-BiochemSource URLSource DetailWB036267SUSource Record URL
254753602Achemo Scientific LimitedSource URLSource DetailAC-14292Source Record URL
160793011AnwardSource URLSource DetailANW-25510Source Record URL
51075146MP BiomedicalsSource URLSource Detail211629Source Record URL
162420126ChemTikSource URLSource DetailCTK0B5871Source Record URL
249860144SyntreeSource URLSource DetailST24040724Source Record URL
319489607eNovation ChemicalsSource URLSource DetailK11499Source Record URL
104313971ABI ChemSource URLSource DetailAC1L1O06Source Record URL
341833876OChemSource URLSource Detail3714Source Record URL
310109188Aurora Fine Chemicals LLCSource URLSource DetailA17.881.471Source Record URL
160967517Chembase.cnSource URLSource Detail4084Source Record URL
321937745AcadechemSource URLSource DetailACDS-069014Source Record URL
355205758Key Organics/BIONETSource URLSource DetailDS-4663Source Record URL
223251294Accela ChemBio Inc.Source URLSource DetailSY015681Source Record URL
87571687TCI (Tokyo Chemical Industry)Source URLSource DetailI0331Source Record URL
223523931A&J Pharmtech CO., LTD.Source URLSource DetailAJ-13829Source Record URL
223460431A&J Pharmtech CO., LTD.Source URLSource DetailZB006362Source Record URL
186001105Aurum Pharmatech LLCSource URLSource DetailZ-4331Source Record URL
3139370ChemExper Chemical DirectorySource URLSource DetailHcMH@LXDimgyah@bh@@Source Record URL
250216188Founder PharmaSource URLSource DetailFD32093Source Record URL
346410609King ScientificSource URLSource DetailKS-00000DQ0Source Record URL
97301886Jamson Pharmachem TechnologySource URLSource DetailJsp004928Source Record URL
162280663AchemicaSource URLSource DetailACMC-1CLYWSource Record URL
7890056SMIDSource URLSource DetailPRZSource Record URL
340549831Activate ScientificSource URLSource DetailAS24537Source Record URL