3-(Benzo[d][1,3]dioxol-5-yl)-4-phenylfuran-2,5-dione
Basic information
- CAS
213481-12-0- Standard SMILES
O=C1OC(=O)C(c2ccc3c(c2)OCO3)=C1c1ccccc1- InChIKey
IMHGOAWBSJVILI-UHFFFAOYSA-N- Molecular formula
- C17H10O5
- Average molar mass
- 294.26 g/mol
- Monoisotopic mass
- 294.05282342
Names & identifiers
- Preferred name
- 3-(Benzo[d][1,3]dioxol-5-yl)-4-phenylfuran-2,5-dione
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-4-phenylfuran-2,5-dione
- English name
- 3-(1,3-benzodioxol-5-yl)-4-phenyl-2,5-Furandione
- Molecular formula
- C17H10O5
- Molecular weight
- 294.26
Names & synonyms
213481-12-0BPDCHEMBL6034343-(benzo[d][1,3]dioxol-5-yl)-4-phenylfuran-2,5-dioneorb2945393SCHEMBL4751583BPD, >=98% (HPLC)BDBM50305802HY-W995241L018191T204695BPD >=98% (HPLC)
Show more names
3-(1,3-benzodioxol-5-yl)-4-phenyl-2,5-Furandione2,5-Furandione, 3-(1,3-benzodioxol-5-yl)-4-phenyl-
Database identifiers
- CAS
213481-12-0- PubChem CID
- 10286243
- ChEMBL
CHEMBL603434- EC Number
- 803-332-1
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 517
Physicochemical properties
- Boiling point
- 492.1 · 492.1±45.0 °C(Predicted)
- Density
- 1.459 · 1.459±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 15 mg/mL · DMSO: soluble15mg/mL (clear solution)
- form
- powder
- color
- white to beige
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 302 · H302-H400
- Precautionary statements
- 273 · P273
- Hazard Codes
- Xn,N
- Risk Statements
- 22 · 22-50
- Safety Statements
- 61 · 61
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 22-50
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn,N
- safety_code
- 61
- Hazard statements
- H302-H400
- Precautionary statements
- P273
Chemistry & industry
Applications
UsesBPD is a COX-2 and TAK1-NF-κB inhibitor, with an IC50 of 18.5 μM for COX-2. BPD inhibits the expression of iNOS, TNF-α, IL-6 and IL-1β at the transcriptional level. BPD has anti-inflammatory activity. BPD can inhibit Carrageenan-induced paw oedema and LPS-induced septic death[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…