Basic information
- CAS
88755-39-9- Standard SMILES
O=C(CC(C(=O)O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2- InChIKey
PPEBBOHQEAQKSW-UHFFFAOYSA-N- Molecular formula
- C18H14O7
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.07395278
Names & identifiers
- Preferred name
- 2,4-Bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
- IUPAC
- 2,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
- English name
- Piperonal Related Compound 1
- Molecular formula
- C18H14O7
- Molecular weight
- 342.3
Names & synonyms
88755-39-92,4-bis(1,3-benzodioxol-5-yl)-4-oxobutanoic acidRUNX1/ETO tetramerization-IN-1CHEMBL2000337NSC162496Piperonal Impurity 1orb1688939NHR2 tetramer inhibitor 7.44SCHEMBL16211954GLXC-27020BDBM503928532,3]dioxol-5-yl)-4-oxobutanoic acid
Show more names
TadalafilImpurity88Piperonal Related Compound 11,3-Benzodioxole-5-butanoic acid, α-1,3-benzodioxol-5-yl-γ-oxo-
NSC-162496DA-60027HY-151411CS-0611487T610982,4-dibenzo[1,3]dioxol-5-yl-4-oxo-butanoic acidButanoic acid,4-bis[1,3-benzodioxol-5-yl]-4-oxo-2,4-bis(benzo[d][1,3]dioxol-5-yl)-4-oxobutanoic acid
Database identifiers
- CAS
88755-39-9- PubChem CID
- 294348
- ChEMBL
CHEMBL2000337
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 91.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 522
Physicochemical properties
- Boiling point
- 598.6 · 598.6±50.0 °C(Predicted)
- Density
- 1.472 · 1.472±0.06 g/cm3(Predicted)
- pka
- 4.04 · 4.04±0.23(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesRUNX1/ETO tetramerization-IN-1 is a small-molecule inhibitor of RUNX1/ETO tetramerization, exhibits anti-leukemic effect. RUNX1/ETO tetramerization-IN-1 specifically targets to NHR2 of RUNX1/ETO (EC50=0.25 μM), restores gene expression down-regulated by RUNX1/ETO. RUNX1/ETO tetramerization-IN-1 inhibits the proliferation of RUNX1/ETO-depending SKNO-1 cells, and reduces the RUNX1/ETO-related tumor growth in a mouse model[1][2][3].
Suppliers6 total
济南百隆化学有限公司[email protected] · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
深圳博泰尔生物技术有限公司13316949107 13316968096 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海择睿生物科技有限公司021-54580889 18321124657 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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