2,3-Dimethylbenzofuran

Details

• Internal ID: 2a91cf5b-038d-44f8-a77e-7388a4607f58
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2,3-dimethyl-1-benzofuran
• SMILES (Canonical): CC1=C(OC2=CC=CC=C12)C
• SMILES (Isomeric): CC1=C(OC2=CC=CC=C12)C
• InChI: InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3
• InChI Key: YGBXXWTZWLALGR-UHFFFAOYSA-N
• Popularity: 37 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O
• Molecular Weight: 146.19 g/mol
• Exact Mass: 146.073164938 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 3.10

Synonyms

• 3782-00-1
• 2,3-dimethyl-1-benzofuran
• Benzofuran, 2,3-dimethyl-
• FEMA No. 3535
• 2,3-Dimethyl-Benzofuran
• IGH41K1QPK
• 2,3-Dimethylcoumarone
• 2,3-Dimethyl benzofuran
• EINECS 223-245-7
• UNII-IGH41K1QPK
• 2,3-dimethyl-1-benzouran
• SCHEMBL183071
• DTXSID6063191
• FEMA 3535
• CHEBI:173615
• DIMETHYLBENZOFURAN, 2,3-
• GEO-01156
• MFCD00078708
• AKOS005254592
• 2,3-DIMETHYLBENZOFURAN [FHFI]
• AM806741
• MS-20681
• CS-0210739
• FT-0609709
• E77675
• A874004
• J-640028
• J-800030
• W-200334
• Q27280715

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.54%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.63%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	88.20%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	87.70%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.40%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.14%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.52%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2734646
• LOTUS: LTS0211324
• wikiData: Q27280715