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| CAS No.: | 778-97-2 |
|---|---|
| Name: | Ethyl 4-amino-2-(ethylthio)-5-pyrimidinecarboxylate |
| Molecular Structure: | |
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| Formula: | C9H13N3O2S |
| Molecular Weight: | 227.287 |
| Synonyms: | NSC 122026;Ethyl 4-amino-2-(ethylthio)-5-pyrimidinecarboxylate;4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester; |
| Density: | 1.27 g/cm3 |
| Melting Point: | 104-106 °C |
| Boiling Point: | 379.2 °C at 760 mmHg |
| Flash Point: | 183.1 °C |
| Appearance: | White Crystalline Solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-36/37/39 |
| PSA: | 103.40000 |
| LogP: | 1.92870 |
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Specification
The CAS register number of Ethyl 4-amino-2-(ethylthio)-5-pyrimidinecarboxylate is 778-97-2. It also can be called as 4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester and the systematic name about this chemical is ethyl 4-amino-2-ethylsulfanylpyrimidine-5-carboxylate. The molecular formula about this chemical is C9H13N3O2S and the molecular weight is 227.28. It belongs to the following product categories, such as Pyrimidine series; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Sulfur & Selenium Compounds and so on.
Physical properties about Ethyl 4-amino-2-(ethylthio)-5-pyrimidinecarboxylate are: (1)ACD/LogP: 1.89; (2)ACD/LogD (pH 5.5): 1.89; (3)ACD/LogD (pH 7.4): 1.89; (4)ACD/BCF (pH 5.5): 16.11; (5)ACD/BCF (pH 7.4): 16.17; (6)ACD/KOC (pH 5.5): 254.17; (7)ACD/KOC (pH 7.4): 255.16; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 80.62Å2; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 58.98 cm3; (14)Molar Volume: 178.3 cm3; (15)Polarizability: 23.38x10-24cm3; (16)Surface Tension: 61.3 dyne/cm; (17)Enthalpy of Vaporization: 62.72 kJ/mol; (18)Boiling Point: 379.2 °C at 760 mmHg; (19)Vapour Pressure: 5.97E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cnc(SCC)nc1N
(2)InChI: InChI=1/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)
(3)InChIKey: ODFLPYCOQXPONS-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)
(5)Std. InChIKey: ODFLPYCOQXPONS-UHFFFAOYSA-N