Basic information
- CAS
6093-71-6- Standard SMILES
CCOC(=O)c1cc2ccc(O)cc2oc1=O- InChIKey
IETDBZQIWIJQJG-UHFFFAOYSA-N- Molecular formula
- C12H10O5
- Average molar mass
- 234.2 g/mol
- Monoisotopic mass
- 234.05282342
Names & identifiers
- Preferred name
- 3-Carbethoxyumbeliferone
- IUPAC
- ethyl 7-hydroxy-2-oxochromene-3-carboxylate
- English name
- 3-CARBETHOXYUMBELIFERONE
- Molecular formula
- C12H10O5
- Molecular weight
- 234.2
Names & synonyms
3-CARBETHOXYUMBELIFERONEethyl 7-hydroxy-2-oxochromene-3-carboxylate7-HYDROXY-2-OXO-CHROMENE-3-CARBOXYLIC ACID ETHYL ESTER7-hydroxy-3-carbethoxycoumarinX538NC636RRefChem:4995626093-71-6ethyl 7-hydroxy-2-oxo-2H-chromene-3-carboxylateYZ9MFCD000176412H-1-Benzopyran-3-carboxylic acid, 7-hydroxy-2-oxo-, ethyl esterethyl 7-hydroxycoumarin-3-carboxylate
Show more names
AURORA 9226AKOS BBS-00008132YZ9, 10 mM in DMSOYZ9, PFKFB3 inhibitorETHYL 3-UMBELLIFERYLCARBOXYLATEethyl umbelliferone-3-carboxylateEthyl7-Hydroxycoumarin-3-carboxylate>
7-Hydroxycoumarin-3-carboxylic acid ethyl ester3-carbethoxy-7-hydroxycoumarinOprea1_714483Ethyl 7-hydroxy-2-oxo-2H-1-benzopyran-3-carboxylateCHEMBL155103SCHEMBL1406240HMS1679D11NCGC00379249-01
Database identifiers
- CAS
6093-71-6- PubChem CID
- 5289613
- DTXSID
DTXSID30209761- ChEMBL
CHEMBL155103- UNII
- X538NC636R
- Nikkaji
- J1.098.494G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 360
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.2
Physicochemical properties
- Melting point
- 170 to · 170.0 to 174.0 °C
- Boiling point
- 448.3 · 448.3±45.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- 5 mg/mL, · DMSO: soluble5mg/mL, clear (warmed)
- pka
- 7.32 · 7.32±0.20(Predicted)
- form
- powder
- color
- white to beige
- λmax
- 398 nm · 398nm(EtOH)(lit.)
- InChI
- 1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
- InChIKey
- IETDBZQIWIJQJG-UHFFFAOYSA-N
Safety & regulation
Safety data
- wgk
- 3
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H227
- Precautionary statements
- P501-P210-P280-P370+P378-P403+P235
Chemistry & industry
Applications
UsesZ9 is a potent inhibitor of PFKFB3, a member of 6-phosphofructo-2-kinases family. It avidly competes with fructose 6-phosphate (F6P) at PFKFB3. YZ9 is also cell permeable, inhibiting the growth of HeLa cells.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers52 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Related reactions
3 records
Compound notes
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