2,5-Dimethylfuran

  • GreenMolBD CID : 12
  • Molecular Formula : C6H8O
  • Molecular Weight : 96.129
  • Exact Molecular Mass : 96.0575
  • IUPAC Name : 2,5-dimethylfuran
  • InChI : InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
  • InChI Key : GSNUFIFRDBKVIE-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CC=C(O1)C
  • Isomeric SMILES : Cc1ccc(o1)C
  • 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
1.89644 13.14 0 1 7 0 5 5 2.8182 145.433 115.549 0.660985

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-25.244082 0.05 -4.129 -8.86893 0.61119 4.74

4. Compound Reactivity

DLP nRFG nLMR
10 0 3

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 Non-Toxic 1.22038 10275.4 0.034729 Mild Strong Severe Degradable 0.0720577 11.5239

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
2,5-DIMETHYLFURAN
625-86-5
Furan, 2,5-dimethyl-
2,5-Dimethylfurane
2,5-dimethyl-furan
2,5-Dimethyl furane
UNII-DR5HL9OJ7Y
CCRIS 3158
2,5-Dimethyl furan
NSC 6220
EINECS 210-914-3
AI3-21212
CHEBI:89052
GSNUFIFRDBKVIE-UHFFFAOYSA-N
MFCD00003250
NSC6220
2.5-dimethyl furan
ACMC-1AVPG
DR5HL9OJ7Y
DSSTox_CID_2093
AC1L1Z7R
2,5-Dimethylfuran, 99%
DSSTox_RID_76486
DSSTox_GSID_22093
KSC357C4R
WLN: T5OJ B1 E1
2,5-Dimethylfuran, >=99%
CHEMBL1416448
DTXSID7022093
CTK2F7148
KS-00000UJO
MolPort-016-633-152
NSC-6220
STR09233
ZINC1693339
Tox21_202472
ANW-34277
KM0638
AKOS000120051
AM81813
LS-1503
MCULE-2776549830
OR28939
PS-9347
RTR-037326
NCGC00091694-01
NCGC00260021-01
AN-46837
CAS-625-86-5
CJ-06536
HE027522
HE135432
HE135433
KB-18014
DB-015920
KB-165395
TL8004196
TR-037326
D0725
FT-0610466
FT-0655041
I14-1106
I14-7193
Q-100722
I14-22175
F0001-1679
InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,5-Dimethylfuran
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
52 C-X-C motif chemokine ligand 8 CXCL8 Homo sapiens 59.5572 651758
25 estrogen related receptor alpha ESRRA Homo sapiens 61.6282 1224841
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 0.124 743212
54 retinoid X receptor alpha RXRA Homo sapiens 0.0031 1159527

10. Chemical Vendors

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185967363Aurum Pharmatech LLCSource URLSource DetailKM0638Source Record URL
164795622Finetech Industry LimitedSource URLSource DetailFT-0610466Source Record URL
164828825Finetech Industry LimitedSource URLSource DetailFT-0655041Source Record URL
319450222eNovation ChemicalsSource URLSource DetailD378517Source Record URL
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310272056Glentham Life Sciences Ltd.Source URLSource DetailGK6830Source Record URL
162072967Chembase.cnSource URLSource Detail85851Source Record URL
341117639Boc SciencesSource URLSource Detail625-86-5Source Record URL
3593842261717 CheMall CorporationSource URLSource DetailBG04137175Source Record URL
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223676743AN PharmaTechSource URLSource DetailAN-46837Source Record URL
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276935242Aurora Fine Chemicals LLCSource URLSource DetailK02.027.330Source Record URL
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135567003TractusSource URLSource DetailTR-037326Source Record URL
252297567AHH Chemical co.,ltdSource URLSource DetailMB-15393Source Record URL
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85175773ISpharmSource URLSource DetailI14-1106Source Record URL
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134949699MolPortSource URLSource DetailMolPort-016-633-152Source Record URL
329978506Acorn PharmaTech Product ListSource URLSource DetailACN-035982Source Record URL
315341156Life ChemicalsSource URLSource DetailF0001-1679Source Record URL
167377198MculeSource URLSource DetailMCULE-2776549830Source Record URL
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346706316LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00222833Source Record URL
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349184829Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0702975Source Record URL
256256462ZINCSource URLSource DetailZINC1693339Source Record URL
355084378MuseChemSource URLSource DetailR049707Source Record URL