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CAS Number: 776-53-4
ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate

Structure

ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate
Name: ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate
Synonyms:
General Information
Product Number: 776534
CAS Registry Number: 776-53-4
Name:
        5-​Pyrimidinecarboxylic acid, 4-​amino-​2-​(methylthio)​-​, ethyl ester
        4-​Amino-​2-​methanethiopyrimidin​e-​5-​carboxylic acid ethyl ester; Ethyl 4-​amino-​2-​(methylthio)​pyrimidine-​5-​carboxylate; Ethyl 4-​amino-​2-​methylsulfanyl-​5-​pyrimidinecarboxylat​e; NSC 9310 
 
Chemical Formula: C8H11N3O2S
Exact Mass: 213.06
Molecular Weight: 213.26
m/z: 213.06 (100.0%), 214.06 (9.7%), 215.05 (4.5%), 214.05 (1.1%)
Elemental Analysis: C, 45.06; H, 5.20; N, 19.70; O, 15.00; S, 15.04
 
InChI: InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)
InChIKey: QINRQIZOBCQKAZ-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=CN=C(N=C1N)SC
 
Thermal Properties Value Condition Note
Melting Point 130-132 °C Solv: ethanol (64-17-5) (1)CAS
Melting Point 130-131 °C   (3)CAS
Melting Point 129-131 °C   (1)CAS
Melting Point 128 °C   (2)IC
Melting Point 128 °C   (4)IC
Melting Point 127-128 °C   (5)CAS

Specification

98%

References
  1. (1) Gefenas, V.; Chemistry of Heterocyclic Compounds (New York, NY, United States) 2010, V46(3), P363-366 CAPLUS
  2. (2) Stanovnik, B.; Vestnik Slovenskega Kemijskega Drustva 1982, V29(2), P129-35 CAPLUS
  3. (3) Ulbricht, T. L. V.; Journal of Organic Chemistry 1956, V21, P567-71 CAPLUS
  4. (4) Urleb, Uros; Heterocycles 1986, V24(7), P1899-1909 CAPLUS
  5. (5) Ulbricht, T. L. V.; Chemistry & Industry (London, United Kingdom) 1955, P1221-2 CAPLUS
  6. (6) WSS: Wolfgang Robien / University of Vienna (Spectral Data were obtained from Wiley Subscription Services, Inc. (US))
  7. (7) ACD: Spectral data were obtained from Advanced Chemistry Development, Inc.
  8. (8) VanderWel, Scott N.; Journal of Medicinal Chemistry 2005, V48(7), P2371-2387 CAPLUS
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