Completing data — usually done within a minute
Basic information
- Standard SMILES
CCOc1ccc2ccc(=O)oc2c1- InChIKey
LIFAQMGORKPVDH-UHFFFAOYSA-N- Molecular formula
- C11H10O3
- Average molar mass
- 190.198 g/mol
- Monoisotopic mass
- 190.06299418
Names & identifiers
- Preferred name
- 7-Ethoxycoumarin
- IUPAC
- 7-Ethoxy-2H-1-benzopyran-2-one
- English name
- 7-Ethoxycoumarin
- Molecular formula
- C11H10O3
- Molecular weight
- 190.2
Names & synonyms
ETHOXYCOUMARIN7-ETHOXYCOUMARINETHOXYCOUMARIN, 7-EthylumbelliferoneCoumarin, 7-ethoxy-7-Ethoxycoumarin>7-Ethoxycoumarin ,99%7-ethoxychromen-2-oneETHOXYCOUMARIN, 7-(RG)7-O-Ethylumbelliferone
Database identifiers
- CAS
31005-02-4- PubChem CID
- 35703
- DTXSID
DTXSID30184983- ChEMBL
CHEMBL191528- ChEBI
CHEBI:28184- UNII
- C8K66XCQ6L
- EC Number
- 250-429-4
- Nikkaji
- J315H
Properties
Physicochemical properties
- Melting point
- 88 · 88-90 °C (lit.)
- Boiling point
- 265.69 °C · 265.69°C (rough estimate)
- Density
- 1.1803 · 1.1803 (rough estimate)
- refractive index
- 1.426 · 1.4260 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White to Pale Brown
- Water Solubility
- 95 % · Soluble in hot methanol (very faint turbidity), 95% ethanol (50 mg/ml), DMF, and DMSO. Insoluble in water.
- BRN
- 146200 · 146200
- InChI
- 1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3
- InChIKey
- LIFAQMGORKPVDH-UHFFFAOYSA-N
- SMILES
- CCOc1ccc2C=CC(=O)Oc2c1
- LogP
- 2.31 · 2.310 (est)
- CAS DataBase Reference
- 31005 · 31005-02-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 K66XCQ6L · C8K66XCQ6L
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P271-P280
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- F
- 8 · 8
- Hazard Note
- Irritant
- TSCA
- Yes
- HS Code
- 29329990 · 29329990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety data
- F
- 8
- wgk
- 3
- tsca
- Yes
- hs_code
- 29329990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Applications
Description7-Ethoxycoumarin is oneof the general substrates for liver cytochrome P450 enzymes, and it is known that CYP1A1,1A2, and 2B1, drug inducedtypes (b-naphthoflavone, isosafrole, and phenobarbital,re-spectively, in rat liver) are mainly responsible for the ECDE activity in the liver.
Uses7-Ethoxycoumarin is a substrate for CYP2B6 used in fluorometric assays of microsomal monooxygenase activity.
Uses7-Ethoxycoumarin is commonly used for metabolism studies, including hepatocyte studies, liver perfusion techniques and cytochrome P450 studies.7-Ethoxycoumarin has been used to study the functional activity of recombinant P450. ) It has also been used as an internal standard for in vitro S-warfarin 7-hydroxylation and high performance liquid chromatography (HPLC) analysis.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
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Additional notes
DefinitionChEBI: 7-ethoxycoumarin is a member of the class of coumarins that is umbelliferone in which the hydroxy group at position 7 is replaced by an ethoxy group. It is an aromatic ether and a member of coumarins. It derives from an umbelliferone.
Related reactions
2 records
Linked notes
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