Ethyl 3-(methylsulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazine-6-carboxylate supplier

Name
ETHYL 5-HYDROXY-3-(METHYLTHIO)-1,2,4-TRIAZINE-6-CARBOXYLATE
EINECS
CAS No. 31143-85-8
Article Data10
CAS DataBase
Density 1.487 g/cm³
Solubility
Melting Point 139-140 °C(Solv: water (7732-18-5))
Formula C₇H₉N₃O₃S
Boiling Point 306.875 °C at 760 mmHg
Molecular Weight 215.233
Flash Point 139.393 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms as-Triazine-6-carboxylicacid, 2,5-dihydro-3-(methylthio)-5-oxo-, ethyl ester (7CI,8CI);3-Methylthio-5-hydroxy-6-ethoxycarbonyl-1,2,4-triazine;5-Hydroxy-3-methylsulfanyl-1,2,4-triazine-6-carboxylic acid ethyl ester;NSC125667;NSC 97161;1,2,4-Triazine-6-carboxylicacid, 2,5-dihydro-3-(methylthio)-5-oxo-, ethyl ester;
PSA 110.24000
LogP 0.06350

Ethyl 3-(methylsulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazine-6-carboxylate Specification

Ethyl 5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylate is an organic compound with the formula C₇H₉N₃O₃S, and its systematic name is the same with the product name. With the CAS registry number 31143-85-8, it is also named as 1,2,4-Triazine-6-carboxylicacid, 2,5-dihydro-3-(methylthio)-5-oxo-, ethyl ester. In addition, the molecular weight is 215.23.

Physical properties of Ethyl 5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carboxylate are: (1)ACD/LogP: 0.842; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 2.15; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 57.22; (8)ACD/KOC (pH 7.4): 4.74; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 105.42 Å²; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 51.949 cm³; (15)Molar Volume: 144.742 cm³; (16)Polarizability: 20.594×10^-24cm³; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.487 g/cm³; (19)Flash Point: 139.393 °C; (20)Enthalpy of Vaporization: 54.743 kJ/mol; (21)Boiling Point: 306.875 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\N=C(\SC)N/N=C/1C(=O)OCC
(2)Std. InChI: InChI=1S/C7H9N3O3S/c1-3-13-6(12)4-5(11)8-7(14-2)10-9-4/h3H2,1-2H3,(H,8,10,11)
(3)Std. InChIKey: LVODHNQSZJASHM-UHFFFAOYSA-N

Product Name

ETHYL 5-HYDROXY-3-(METHYLTHIO)-1,2,4-TRIAZINE-6-CARBOXYLATE

Ethyl 3-(methylsulfanyl)-5-oxo-2,5-dihydro-1,2,4-triazine-6-carboxylate Specification

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