Ethyl 3-(3-cyanophenyl)-3-oxopropanoate

HCID 11622629

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Basic information

CAS: 62088-13-5
Standard SMILES: CCOC(=O)CC(=O)c1cccc(C#N)c1
InChIKey: BKFPVHXPYUFQHT-UHFFFAOYSA-N
Molecular formula: C12H11NO3
Average molar mass: 217.22 g/mol
Monoisotopic mass: 217.07389321

Names & identifiers

Preferred name: Ethyl 3-(3-cyanophenyl)-3-oxopropanoate
IUPAC: ethyl 3-(3-cyanophenyl)-3-oxopropanoate
English name: 3-(3-Cyano-phenyl)-3-oxo-propionic acid ethyl ester
Molecular formula: C12H11NO3
Molecular weight: 217.22

Names & synonyms

ethyl 3-(3-cyanophenyl)-3-oxopropanoate62088-13-5MFCD06656737ethyl 3-(3-cyanophenyl)-3-oxopropionate3-(3-CYANO-PHENYL)-3-OXO-PROPIONIC ACID ethyl ESTER3-Cyano-b-oxo-benzenepropanoic acid ethyl esterEthyl 3-(3-cyanophenyl)-3-oxo-propanoate3-(3-CYAnophenYL)-3-oxopropanoic acid ethyl ESTEREthyl (m-cyanobenzoyl)acetateSCHEMBL1659817DTXSID60469593BKFPVHXPYUFQHT-UHFFFAOYSA-N

Show more names

Benzenepropanoic acid, 3-cyano-β-oxo-, ethyl ester

AKOS013307061AC-7787GS-6136ethyl3-(3-cyanophenyl)-3-oxopropanoateSY058437CS-0042082Ethyl 3-oxo-3-(3-cyano-phenyl)-propionateEN300-251387

Database identifiers

CAS: 62088-13-5
PubChem CID: 11622629
DTXSID: DTXSID60469593
Nikkaji: J2.390.640F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 315

Physicochemical properties

Boiling point: 338 · 338.0±22.0 °C(Predicted)
Density: 1.19 · 1.19
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 9.57 · 9.57±0.46(Predicted)
Appearance: White to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Chemistry & industry

Applications

UsesEthyl 3-(3-cyanophenyl)-3-oxopropanoate is used in the synthetic preparation of benzamidine factor Xa inhibitors containing a vicinally-substituted heterocyclic core towards the discovery of novel antithrombotic agents.