4-Ethoxycarbonyl-2-quinolone
Basic information
- CAS
5466-27-3- Standard SMILES
CCOC(=O)c1cc(=O)[nH]c2ccccc12- InChIKey
WTHATVQLTWYSCI-UHFFFAOYSA-N- Molecular formula
- C12H11NO3
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.07389321
Overview
from Brucea javanica; structure given in first source
Names & identifiers
- Preferred name
- 4-Ethoxycarbonyl-2-quinolone
- IUPAC
- ethyl 2-oxo-1H-quinoline-4-carboxylate
- English name
- 4-ethoxycarbonyl-2-quinolone
- Molecular formula
- C12H11NO3
- Molecular weight
- 217.22
Names & synonyms
5466-27-34-Ethoxycarbonyl-2-quinolone4-Quinolinecarboxylic acid, 2-hydroxy-, ethyl esterDTXSID00203115RefChem:912501DTXCID00125606ethyl 2-hydroxyquinoline-4-carboxylateethyl 2-oxo-1H-quinoline-4-carboxylateMFCD02041443Ethyl 2-oxo-1,2-dihydroquinoline-4-carboxylateEthyl 1,2-dihydro-2-oxoquinoline-4-carboxylateNSC25661
Show more names
2-oxo-1H-quinoline-4-carboxylic acid ethyl ester2-keto-1H-quinoline-4-carboxylic acid ethyl ester4-Quinolinecarboxylic acid, 1,2-dihydro-2-oxo-, ethyl ester
Ethyl 2-oxo-1,2-dihydro-4-quinolinecarboxylate2-Hydroxy-quinoline-4-carboxylic acid ethyl esterOprea1_546855MLS0007155214-ethoxycarbonyl-2-quinolinoneSCHEMBL8703065CHEMBL1561047SCHEMBL17827014
Database identifiers
- CAS
5466-27-3- PubChem CID
- 160782
- DTXSID
DTXSID00203115- ChEMBL
CHEMBL1561047- Nikkaji
- J1.398.567G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 335
Experimental & physicochemical properties
Solubility30.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 206 °C · 206 °C
- Boiling point
- 421 · 421.0±45.0 °C(Predicted)
- Density
- 1.246 · 1.246±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- pka
- 10.86 · 10.86±0.70(Predicted)
- Appearance
- Off-white to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…