-
Name
ethyl 4-amino-2-[(2,4-dinitrophenyl)sulfanyl]pyrimidine-5-carboxylate
- EINECS
- CAS No. 75464-92-5
- Density 1.6g/cm3
- Solubility
- Melting Point
- Formula C13H11N5O6S
- Boiling Point 608.4 °C at 760 mmHg
- Molecular Weight 365.3213
- Flash Point 321.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms NSC 317864;ethyl 4-amino-2-[(2,4-dinitrophenyl)sulfanyl]pyrimidine-5-carboxylate;
- PSA
- LogP
5-Pyrimidinecarboxylicacid,4-amino-2-[(2,4-dinitrophenyl)thio]-,ethyl ester Specification
The 5-Pyrimidinecarboxylicacid,4-amino-2-[(2,4-dinitrophenyl)thio]-,ethyl ester with CAS registry number of 75464-92-5 is also called ethyl 4-amino-2-[(2,4-dinitrophenyl)sulfanyl]pyrimidine-5-carboxylate and NSC 317864. Its IUPAC name is ethyl 4-amino-2-(2,4-dinitrophenyl)sulfanylpyrimidine-5-carboxylate.
Physical properties about this chemical are: (1) ACD/LogP: 2.79; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 2.79; (4) ACD/LogD (pH 7.4): 2.79; (5) ACD/BCF (pH 5.5): 77.45; (6) ACD/BCF (pH 7.4): 77.45; (7) ACD/KOC (pH 5.5): 782.98; (8) ACD/KOC (pH 7.4): 783.01; (9) #H bond acceptors: 11; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 7; (12) Polar Surface Area: 172.26 Å2; (13) Index of Refraction: 1.683; (14) Molar Refractivity: 86.49 cm3; (15) Molar Volume: 227.9 cm3; (16) Polarizability: 34.29×10-24 cm3; (17) Surface Tension: 92.4 dyne/cm; (18) Density: 1.6 g/cm3; (19) Flash Point: 321.8 °C; (20) Enthalpy of Vaporization: 90.4 kJ/mol; (21) Boiling Point: 608.4 °C at 760 mmHg; (22) Vapour Pressure: 9.51E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2ccc(Sc1nc(c(cn1)C(=O)OCC)N)c([N+]([O-])=O)c2;
(2) InChI: InChI=1/C13H11N5O6S/c1-2-24-12(19)8-6-15-13(16-11(8)14)25-10-4-3-7(17(20)21)5-9(10)18(22)23/h3-6H,2H2,1H3,(H2,14,15,16);
(3) InChIKey: GWECAEFYWYGWFM-UHFFFAOYAL;
(4) Std. InChI: InChI=1S/C13H11N5O6S/c1-2-24-12(19)8-6-15-13(16-11(8)14)25-10-4-3-7(17(20)21)5-9(10)18(22)23/h3-6H,2H2,1H3,(H2,14,15,16);
(5) Std. InChIKey: GWECAEFYWYGWFM-UHFFFAOYSA-N
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