2-Methylfuran

  • GreenMolBD CID : 87
  • Molecular Formula : C5H6O
  • Molecular Weight : 82.102
  • Exact Molecular Mass : 82.0419
  • IUPAC Name : 2-methylfuran
  • InChI : InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
  • InChI Key : VQKFNUFAXTZWDK-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=CO1
  • Isomeric SMILES : Cc1ccco1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

1.2. Taxonomy Tree

1.3. Alternative Parent

Furans; Oxacyclic compounds; Organooxygen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Heteroaromatic compound; Furan; Oxacycle; Organic oxygen compound; Hydrocarbon derivative; Organooxygen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.58802 13.14 0 1 6 0 5 5 2.3445 121.004 98.317 0.678507

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-14.444853 0.29 -4.241 -9.0891 0.60714 4.848

4. Compound Reactivity

DLP nRFG nLMR
11 0 2

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)
Carcinogen Non-Mutagen Toxic 1.18554 9339.08 0.0393702 Mild Strong Moderate Degradable 0.132978 21.1407

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-METHYLFURAN
534-22-5
Methylfuran
Sylvan
2-Methyl furan
Furan, 2-methyl-
Silvan
5-Methylfuran
alpha-Methylfuran
Furan, methyl-
Silvan [Czech]
.alpha.-Methylfuran
2-METHYL-FURAN
CCRIS 2920
NSC 3707
EINECS 208-594-5
UN2301
BRN 0103733
AI3-24245
CHEBI:88912
VQKFNUFAXTZWDK-UHFFFAOYSA-N
27137-41-3
WLN: T5OJ B1
UNII-51O3BGW3F2
2methylfuran
Methyl furan
2-methylfurane
alpha -Methylfuran
EINECS 248-253-8
Methylfuran (DOT)
FURAN,METHYL-
PubChem11230
AC1L1VYQ
DSSTox_CID_5611
DSSTox_RID_77854
DSSTox_GSID_25611
2-Methylfuran, 99%, FG
5-17-01-00322 (Beilstein Handbook Reference)
ACMC-209l78
51O3BGW3F2
AC1Q2R63
CHEMBL1445555
DTXSID9025611
CTK1A6077
KS-00000XCA
NSC3707
NSC5211
MolPort-019-317-114
2-Methylfuran (ACD/Name 4.0)
2-Methylfuran, analytical standard
LTBB003942
NSC-3707
NSC-5211
ZINC1666987
Tox21_200203
ANW-31746
LS-197
MFCD00003248
STL264121
2-METHYLFURAN,99%,STABILIZED
AKOS000120176
MCULE-3620289319
RP18394
RTC-040019
TRA0010438
TRA0074450
UN 2301
NCGC00091686-01
NCGC00091686-02
NCGC00257757-01
AK163149
AN-21295
BC001078
CAS-534-22-5
CJ-27020
H639
HE020704
HE140520
HE140521
HE349545
KB-25115
DB-015962
FT-0613043
M0226
ST24040899
2-Methylfuran [UN2301] [Flammable liquid]
2-Methylfuran, >=98%, stabilized with BHT
2-Methylfuran [UN2301] [Flammable liquid]
A829577
I14-6532
J-510050
F0001-1386
InChI=1/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H
Z940713482
2-Methylfuran, contains 200-400 BHT as stabilizer, 99%

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Methylfuran
Abelmoschus esculentus (L.) Moench Pod 3
Tamarindus indica Fruit 12

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
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 36.3649 743219
30 nuclear factor, erythroid 2 like 2 NFE2L2 Homo sapiens 74.978 651741
71 RAR related orphan receptor C RORC Homo sapiens 13.3332 651802
81 tumor protein p53 TP53 Homo sapiens 0.0032 924

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
349105882Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0624028Source Record URL
349725844Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1243988Source Record URL
252072401Bide Pharmatech Ltd.Source URLSource DetailBD33989Source Record URL
374059043Combi-BlocksSource URLSource DetailQE-1102Source Record URL
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329755885Sigma-AldrichSource URLSource Detail39587_SIALSource Record URL
24896938Sigma-AldrichSource URLSource DetailM46845_ALDRICHSource Record URL
24901984Sigma-AldrichSource URLSource DetailW417901_ALDRICHSource Record URL
329830678Sigma-AldrichSource URLSource DetailW417920_SIALSource Record URL
152245186CAPOTSource URLSource Detail11230Source Record URL
136911278CAPOTSource URLSource DetailPubChem11230Source Record URL
252374269AHH Chemical co.,ltdSource URLSource DetailMT-17910Source Record URL
355096876MuseChemSource URLSource DetailR055205Source Record URL
92252471ISpharmSource URLSource DetailI14-6532Source Record URL
312632721BiocoreSource URLSource DetailBIE022496Source Record URL
3133889ChemExper Chemical DirectorySource URLSource DetailsFq@@eLzts@@Source Record URL
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276934976Aurora Fine Chemicals LLCSource URLSource DetailK02.103.254Source Record URL
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223512374A&J Pharmtech CO., LTD.Source URLSource DetailCJ-27020Source Record URL
318514446CambridgeChemSource URLSource DetailT63318Source Record URL
56369892MP BiomedicalsSource URLSource Detail213507Source Record URL
57326473NovoSeekSource URLSource Detail10797Source Record URL
346439395King ScientificSource URLSource DetailKS-00000XCASource Record URL
254745899BoroncoreSource URLSource DetailBC001078Source Record URL
318312403Chem-Space.com DatabaseSource URLSource DetailCSC000210011Source Record URL
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162293614AchemicaSource URLSource DetailACMC-209l78Source Record URL
204407820TractusSource URLSource DetailRTC-040019Source Record URL
252271582TractusSource URLSource DetailTRA0010438Source Record URL
252271583TractusSource URLSource DetailTRA0074450Source Record URL
167377625MculeSource URLSource DetailMCULE-3620289319Source Record URL
162500537ChemTikSource URLSource DetailCTK1A6077Source Record URL
160799247AnwardSource URLSource DetailANW-31746Source Record URL
365511459AmbinterSource URLSource DetailAmb2447070Source Record URL
162177421AK Scientific, Inc. (AKSCI)Source URLSource DetailH639Source Record URL
3602981701717 CheMall CorporationSource URLSource DetailBG07139458Source Record URL
252827688Zjartschem(China)Source URLSource DetailZCF00697Source Record URL
335986656MolCoreSource URLSource DetailMC41695Source Record URL
250225342Founder PharmaSource URLSource DetailFD41944Source Record URL
256241734ZINCSource URLSource DetailZINC1666987Source Record URL
335666356EnamineSource URLSource DetailZ940713482Source Record URL
203095461Debye Scientific Co., LtdSource URLSource DetailDB-015962Source Record URL
131317773Amadis ChemicalSource URLSource DetailA829577Source Record URL
162095393Chembase.cnSource URLSource Detail110042Source Record URL
275953688BePharm Ltd.Source URLSource DetailB33989Source Record URL
252406573MolepediaSource URLSource DetailM90013430PSource Record URL
318033785iChemical Technology USA IncSource URLSource DetailEBD26209Source Record URL
316403798abcr GmbHSource URLSource DetailAB132019Source Record URL
164798196Finetech Industry LimitedSource URLSource DetailFT-0613043Source Record URL
255472168OXCHEM CORPORATIONSource URLSource DetailAX8033989Source Record URL
346695621LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00196662Source Record URL
104668599AKos Consulting & SolutionsSource URLSource DetailAKOS000120176Source Record URL
249860318SyntreeSource URLSource DetailST24040899Source Record URL
162132689Nanjing KaimuboSource URLSource DetailKB-25115Source Record URL
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315340981Life ChemicalsSource URLSource DetailF0001-1386Source Record URL
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336303252Angene ChemicalSource URLSource DetailAGN-PC-0WAAYNSource Record URL
87572316TCI (Tokyo Chemical Industry)Source URLSource DetailM0226Source Record URL
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223672915AN PharmaTechSource URLSource DetailAN-21295Source Record URL