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CAS Number: 52980-28-6
ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate

Structure

 ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
Name: ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
Synonyms:
General Information
Product Number: 52980286
CAS Registry Number: 52980-28-6
Name:
        3-​Quinolinecarboxylic acid, 1,​4-​dihydro-​4-​oxo-​, ethyl ester
        3-​Ethoxycarbonyl-​4(1H)​-​quinolone; 4-​Oxo-​1,​4-​dihydroquinoline-​3-​carboxylic acid ethyl ester; Ethyl 1,​4-​dihydro-​4-​oxoquinoline-​3-​carboxylate; Ethyl 4-​oxo-​1,​4-​dihydroquinoline-​3-​carboxylate 
 
Chemical Formula: C12H11NO3
Exact Mass: 217.07
Molecular Weight: 217.22
m/z: 217.07 (100.0%), 218.08 (13.2%), 219.08 (1.4%)
Elemental Analysis: C, 66.35; H, 5.10; N, 6.45; O, 22.10
 
InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=CNC2=CC=CC=C2C1=O
 
Thermal Properties Value Condition Note
Melting Point 285-287 °C   (6)CAS
Melting Point 278-280 °C   (11)IC
Melting Point 273-275 °C   (12)CAS
Melting Point 270-272 °C   (5)CAS
Melting Point >250 °C Solv: N,N-dimethylformamide (68-12-2) (7)CAS
 

Specification

98%
References
  1. (1) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
  2. (2) Zalibera, Lubomir; Magnetic Resonance in Chemistry 1998, V36(9), P681-684 CAPLUS
  3. (3) Bunce, Richard A.; Organic Preparations and Procedures International 2010, V42(6), P557-563 CAPLUS
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  5. (5) Lager, Erik; Journal of Medicinal Chemistry 2006, V49(8), P2526-2533 CAPLUS
  6. (6) Amarante, Giovanni W.; Tetrahedron 2010, V66(24), P4370-4376 CAPLUS
  7. (7) Stern, Eric; Journal of Medicinal Chemistry 2006, V49(1), P70-79 CAPLUS
  8. (8) Nicholson, John R.; Tetrahedron 1989, V45(3), P889-908 CAPLUS
  9. (9) Barbierikova, Zuzana; Journal of Photochemistry and Photobiology, A: Chemistry 2011, V224(1), P123-134 CAPLUS
  10. (10) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  11. (11) Katritzky, Alan R.; Recueil des Travaux Chimiques des Pays-Bas 1981, V100(1), P30-4 CAPLUS
  12. (12) Cao, Xin; Synthetic Communications 2009, V39(24), P4375-4383 CAPLUS
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