Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione
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Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione
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CAS No:
58909-39-0
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Formula:
C4H5N3O2S
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Chemical Name:
Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione
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Synonyms:
1,2,4-Triazine-5,6-dione,tetrahydro-2-methyl-3-thioxo-;Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione;Ro 11-8390;2-Methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazine-3-thiol;2,5-Dihydro-6-hydroxy-2-methyl-5-oxo-3-mercapto-1,2,4-triazine;2-Methyl-3-sulfanylidene-1,2,4-triazinane-5,6-dione
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CAS No:
Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione Basic Attributes
159.17
159.17
261-490-1
679WF9Q9W1
DTXSID60207654
2933699090
Characteristics
93.5
-0.4
1.8±0.1 g/cm3
235-240 °C
272.3°C at 760 mmHg
118.5±22.6 °C
1.759
Refrigerator
Safety Information
3
20/21/22-36
36-26
Xi
P264, P280, P305+P351+P338, P33, P313
H319
|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory.
Tetrahydro-2-methyl-3-thioxo-1,2,4-triazine-5,6-dione Use and Manufacturing
Add to the reactor at a mass ratio of 1: 10: 4: 102-methylthiosemicarbazide, a mixed solvent, diethyl oxalate, sodium methoxide, The mixed solvent is methanol, DMSO, the mass ratio of methanol to DMSO was 1: 3, The cyclization reaction was carried out at 0-45 ° C, Reaction finished, Acidified by hydrochloric acid, Hydrochloric acid is used in an amount of 30percent of the amount of 2-methylthiosemicarbazide, Then filter, Dried to getTriazine ring, Yield 91.6percent{Formula = M (triazine ring) / [M (methylthiosemicarbazide) * 159.17 / 105.16]}, Byproduct content (HPLC) 0.0005percent (5 ppm).
Reagent used in the preparation of Cefalosporins.
Computed Properties
Molecular Weight:159.17
XLogP3:-0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:159.01024758
Monoisotopic Mass:159.01024758
Topological Polar Surface Area:93.5
Heavy Atom Count:10
Complexity:215
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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