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CAS Number: 774-07-2
ethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-4-carboxylate

Structure

ethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-4-carboxylate
Name: ethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-4-carboxylate
Synonyms:
General Information
Product Number: 774072
CAS Registry Number: 774-07-2
Name:
        5-​Pyrimidinecarboxylic acid, 6-​amino-​1,​2-​dihydro-​2-​thioxo-​, ethyl ester
        5-​Pyrimidinecarboxylic acid, 4-​amino-​1,​2-​dihydro-​2-​thioxo-​, ethyl ester (7CI,​9CI); 5-​Pyrimidinecarboxylic acid, 4-​amino-​2-​mercapto-​, ethyl ester (6CI,​8CI); NSC 9308 
 
Chemical Formula: C7H9N3O2S
Exact Mass: 199.04
Molecular Weight: 199.23
m/z: 199.04 (100.0%), 200.04 (9.5%), 201.04 (4.7%)
Elemental Analysis: C, 42.20; H, 4.55; N, 21.09; O, 16.06; S, 16.09
 
InChI: InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)
InChIKey: DKTWKRWWQKVQQB-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=C(NC(=S)N=C1)N
 
Thermal Properties Value Condition Note
Melting Point 273 °C   (4)CAS
Melting Point 265 °C (decomp) Solv: acetic acid (64-19-7) (5)CAS
Melting Point 260-265 °C Solv: water (7732-18-5) (6)CAS
Melting Point 260-262 °C   (7)CAS
Melting Point 258-259 °C   (1)CAS

Specification

98%

References
  1. (1) Scherbinina, E. S.; Chemistry of Heterocyclic Compounds (New York, NY, United States) 2010, V46(9), P1109-1115 CAPLUS
  2. (2) BIORAD: Infrared spectral data from the Bio-Rad/Sadtler IR Data Collection was obtained from Bio-Rad Laboratories, Philadelphia, PA (US). Copyright © Bio-Rad Laboratories. All Rights Reserved.
  3. (3) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  4. (4) Whitehead, Calvert W.; Journal of the American Chemical Society 1956, V78, P5294-9 CAPLUS
  5. (5) von Angerer, S.; Science of Synthesis 2004, V16, P379-572 CAPLUS
  6. (6) Johnson, Treat B.; Journal of the American Chemical Society 1911, V33, P978-85 CAPLUS
  7. (7) Ulbricht, T. L. V.; Journal of Organic Chemistry 1956, V21, P567-71 CAPLUS
  8. (8) Vardanyan, R. S.; Journal of Heterocyclic Chemistry 2005, V42(4), P557-562 CAPLUS
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