2-Butylfuran

  • GreenMolBD CID : 29
  • Molecular Formula : C8H12O
  • Molecular Weight : 124.183
  • Exact Molecular Mass : 124.089
  • IUPAC Name : 2-butylfuran
  • InChI : InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3
  • InChI Key : NWZIYQNUCXUJJJ-UHFFFAOYSA-N
  • Canonical SMILES : CCCCC1=CC=CO1
  • Isomeric SMILES : CCCCc1ccco1
  • 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
2.62217 13.14 0 1 9 3 5 5 3.732 194.291 150.013 0.639158

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-39.467652 0.29 -4.261 -9.12286 0.6011 4.862

4. Compound Reactivity

DLP nRFG nLMR
6 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 3.76438 42492.2 0.098327 Mild Strong Moderate Degradable 0.0204002 29.4401

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-BUTYLFURAN
4466-24-4
Furan, 2-butyl-
2-n-Butylfuran
2-n-Butyl furan
UNII-81JV9ZYK0D
NWZIYQNUCXUJJJ-UHFFFAOYSA-N
OR3223
2-butyl furan
2-butyl-furan
Furan, butyl-
EINECS 224-732-7
2-(But-1-yl)fura
2-(But-1-yl)furan
1-(Fur-2-yl)butane
AC1L2GGS
ACMC-1AD5K
2-Butylfuran, AldrichCPR
81JV9ZYK0D
SCHEMBL256700
DTXSID8073340
CHEBI:89750
CTK1D6431
NWZIYQNUCXUJJJ-UHFFFAOYSA-
MolPort-001-767-623
KS-000013EY
ZINC2037803
ZX-AT005470
ANW-30174
MFCD00047071
AKOS025396869
ACM4466244
FCH1114917
PS-4850
AK324207
CJ-32100
HE019489
HE343745
KB-85568
TC-118919
B2412
FT-0613148
C-52872
I14-94392
InChI=1/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Butylfuran
Abelmoschus esculentus (L.) Moench Pod 3

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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
162264302AchemicaSource URLSource DetailACMC-1AD5KSource Record URL
57330670NovoSeekSource URLSource Detail20534Source Record URL
162529321ChemTikSource URLSource DetailCTK1D6431Source Record URL
87565210TCI (Tokyo Chemical Industry)Source URLSource DetailB2412Source Record URL
312523681ChemShuttleSource URLSource Detail134901Source Record URL
366202368AmbinterSource URLSource DetailAmb10070290Source Record URL
144108279ISpharmSource URLSource DetailI14-94392Source Record URL
310137295Aurora Fine Chemicals LLCSource URLSource DetailA17.909.589Source Record URL
291300427Aurora Fine Chemicals LLCSource URLSource DetailK14.819.143Source Record URL
223517454A&J Pharmtech CO., LTD.Source URLSource DetailCJ-32100Source Record URL
256349098ZINCSource URLSource DetailZINC2037803Source Record URL
56366479MP BiomedicalsSource URLSource Detail223932Source Record URL
374067100Combi-BlocksSource URLSource DetailQG-7474Source Record URL
329778426Sigma-AldrichSource URLSource DetailCDS001204_ALDRICHSource Record URL
347629295LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01740735Source Record URL
342431583Wubei-BiochemSource URLSource DetailWB422058STSource Record URL
336314809Angene ChemicalSource URLSource DetailAGN-PC-0WB2HVSource Record URL
341125272Boc SciencesSource URLSource Detail4466-24-4Source Record URL
349063627Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0581773Source Record URL
104350857ABI ChemSource URLSource DetailAC1L2GGSSource Record URL
346449063King ScientificSource URLSource DetailKS-000013EYSource Record URL
187565962Key Organics/BIONETSource URLSource DetailPS-4850Source Record URL
3603206451717 CheMall CorporationSource URLSource DetailBG07161933Source Record URL
252333266AHH Chemical co.,ltdSource URLSource DetailMT-35148Source Record URL
315506724Bide Pharmatech Ltd.Source URLSource DetailBD72411Source Record URL
318253825Chem-Space.com DatabaseSource URLSource DetailCSC000031963Source Record URL
204411849TractusSource URLSource DetailTC-118919Source Record URL
162074635Chembase.cnSource URLSource Detail87595Source Record URL
160797675AnwardSource URLSource DetailANW-30174Source Record URL
310912046AKos Consulting & SolutionsSource URLSource DetailAKOS025396869Source Record URL
163787387Nanjing KaimuboSource URLSource DetailKB-85568Source Record URL
164798301Finetech Industry LimitedSource URLSource DetailFT-0613148Source Record URL
316605118ParchemSource URLSource Detail7185Source Record URL
88810607MolPortSource URLSource DetailMolPort-001-767-623Source Record URL
316394702abcr GmbHSource URLSource DetailAB114388Source Record URL