2-Hydroxy-6,7-dimethoxybenzoxazole

Details

• Internal ID: 43e61a12-5210-4f8b-abed-95dda34a7581
• Taxonomy: Organoheterocyclic compounds > Benzoxazoles > Benzoxazolones
• IUPAC Name: 6,7-dimethoxy-3H-1,3-benzoxazol-2-one
• SMILES (Canonical): COC1=C(C2=C(C=C1)NC(=O)O2)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1)NC(=O)O2)OC
• InChI: InChI=1S/C9H9NO4/c1-12-6-4-3-5-7(8(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
• InChI Key: FODHHOASVRMOPW-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉NO₄
• Molecular Weight: 195.17 g/mol
• Exact Mass: 195.05315777 g/mol
• Topological Polar Surface Area (TPSA): 56.80 Ų
• XlogP: 1.10

Synonyms

• 6,7-dimethoxybenzo[d]oxazol-2(3H)-one
• 29550-09-2
• 6,7-dimethoxy-3H-1,3-benzoxazol-2-one
• 2(3H)-Benzoxazolone, 6,7-dimethoxy-
• SCHEMBL913059
• 6,7-dimethoxy-2-benzoxazolinone
• CHEBI:179372
• 6,7-dimethoxy-2,3-dihydro-1,3-benzoxazol-2-one

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.45%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	87.59%	90.20%
CHEMBL2535	P11166	Glucose transporter	86.70%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.17%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.62%	99.23%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 10987158
• LOTUS: LTS0102483
• wikiData: Q104998712