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| CAS No.: | 41394-05-2 |
|---|---|
| Name: | Metamitron |
| Molecular Structure: | |
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|
|
| Formula: | C10H10N4O |
| Molecular Weight: | 202.216 |
| Synonyms: | 3-Methyl-4-amino-6-phenyl-1,2,4-triazin(4H)-on;4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one;4-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-one; |
| EINECS: | 255-349-3 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 167-170 °C(lit.) |
| Boiling Point: | 335.8 °C at 760 mmHg |
| Flash Point: | 156.9 °C |
| Solubility: | 1.8g/L(20 oC) |
| Appearance: | ligh yellow crystall |
| Hazard Symbols: |
 Xn, N
|
| Risk Codes: | 22-50 |
| Safety: | 61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 73.80000 |
| LogP: | 0.90870 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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| Conditions | Yield |
|---|---|
| Stage #1: phenylglyoxylic acid ethyl ester; acetic acid hydrazide In ethanol at 25℃; for 1h; Stage #2: With ethylenediaminetetraacetic acid In ethanol at 25℃; for 3.33333h; Temperature; Concentration; Further stages; | 92% |
- 15206-55-0
methyl 2-oxo-2-phenylacetate
- 56873-72-4
Acetohydrazid-hydrazon-hydrochlorid
- 41394-05-2
metamitron
| Conditions | Yield |
|---|---|
| With triethylamine 1.) CH3OH, 2 h, reflux, 2.) 16 h, room temperature; 1 h, reflux; Yield given. Multistep reaction; |
- 79848-81-0
N-acetyl-2-oxo-2-phenylacetamide
- 41394-05-2
metamitron
| Conditions | Yield |
|---|---|
| With pyridine In methanol; water | |
| In water |
- 611-73-4
Benzoylformic acid
- 41394-05-2
metamitron
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: hydrogenchloride / 4 h / 45 - 60 °C 2: sulfuric acid / methanol / 8 h / 20 - 65 °C 3: hydrazine hydrate / 20 - 25 °C 4: butan-1-ol / 8 h / 20 - 132 °C / Reflux View Scheme |
- 56735-29-6
C10H12N4O2
- 41394-05-2
metamitron
| Conditions | Yield |
|---|---|
| In butan-1-ol at 20 - 132℃; for 8h; Reflux; |
- 613-90-1
benzoyl cyanide
- 41394-05-2
metamitron
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: sulfuric acid / water / 20 - 40 °C 2: hydrogenchloride / 4 h / 45 - 60 °C 3: sulfuric acid / methanol / 8 h / 20 - 65 °C 4: hydrazine hydrate / 20 - 25 °C 5: butan-1-ol / 8 h / 20 - 132 °C / Reflux View Scheme |
- 15206-55-0
methyl 2-oxo-2-phenylacetate
- 41394-05-2
metamitron
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sulfuric acid / methanol / 8 h / 20 - 65 °C 2: hydrazine hydrate / 20 - 25 °C 3: butan-1-ol / 8 h / 20 - 132 °C / Reflux View Scheme |
- 41394-05-2
metamitron
- 36993-94-9
3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; 2,2′-((1E,1′E)-(ethane-1,2-diylbis(azanylylidene))bis(methanylylidene))diphenolmanganese(II) In dichloromethane for 6h; Ambient temperature; further oxidation agents; | 90% |
| Stage #1: metamitron With titanium dioxide P25 In water for 0.833333h; Darkness; Stage #2: With sodium persulfate In water for 1h; pH=6.3; Kinetics; Concentration; Reagent/catalyst; pH-value; UV-irradiation; |
- 41394-05-2
metamitron
A
- 14331-27-2
1-acetyl-2-benzoylhydrazine
B
- 36993-94-9
3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
| Conditions | Yield |
|---|---|
| With oxygen In water at 19.85℃; for 5h; pH=4 - 9; Quantum yield; Kinetics; Deamination; Photolysis; | A 20% B 80% |
- 41394-05-2
metamitron
- 36993-94-9
3-Methyl-6-phenyl-1,2,4-triazin-5(2H)-on
| Conditions | Yield |
|---|---|
| With lead(IV) acetate In dichloromethane; acetic acid for 3h; Ambient temperature; | 74% |
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Specification
The Metamitron, with the CAS registry number 41394-05-2 and EINECS registry number 255-349-3, has the systematic name of 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one. And the molecular formula of this chemical is C10H10N4O. It belongs to the following product categories: Heterocyclic Compounds; Herbicide; Building Blocks; Heterocyclic Building Blocks; Triazines.
The physical properties of Metamitron are as following: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.52; (6)ACD/BCF (pH 7.4): 2.52; (7)ACD/KOC (pH 5.5): 67.37; (8)ACD/KOC (pH 7.4): 67.38; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.27 Å2; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 56.17 cm3; (15)Molar Volume: 149.9 cm3; (16)Polarizability: 22.27×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 156.9 °C; (20)Enthalpy of Vaporization: 57.89 kJ/mol; (21)Boiling Point: 335.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000117 mmHg at 25°C.
Uses of Metamitron: It can be used to produce N-acetyl-N'-benzoyl-hydrazine and 3-methyl-6-phenyl-4H-[1,2,4]triazin-5-one. This reaction will need reagent O2, and solvent H2O. The reaction time is 5 hours with temperature of 19.85°C and PH 4-9, and the yield is about 80%.
![Metamitron can be used to produce N-acetyl-N'-benzoyl-hydrazine and 3-methyl-6-phenyl-4H-[1,2,4]triazin-5-one](/UserFilesUpload/Uses of Metamitron.jpg)
You should be cautious while dealing with this chemical. It is harmful if swallowed, and it is also very toxic to aquatic organisms. Therefore, you had better avoid release to the environment. Refer to special instructions safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(/C(=N\N=C2\c1ccccc1)C)N
(2)InChI: InChI=1/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
(3)InChIKey: VHCNQEUWZYOAEV-UHFFFAOYAW
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | oral | > 1gm/kg (1000mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A261, Pg. 1983, | |
| mouse | LD50 | intraperitoneal | > 600mg/kg (600mg/kg) | Pesticide Biochemistry and Physiology. Vol. 23, Pg. 123, 1984. | |
| mouse | LD50 | oral | 1450mg/kg (1450mg/kg) | "Wirksubstanzen der Pflanzenschutz und Schadlingsbekampfungsmittel," Perkow, W., Berlin, Verlag Paul Parey, 1971-1976Vol. -, Pg. -, 1971/1976. | |
| quail | LD50 | unreported | 1930mg/kg (1930mg/kg) | Farm Chemicals Handbook. Vol. -, Pg. C156, 1991. | |
| rat | LC50 | inhalation | > 331mg/m3/4H (331mg/m3) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A261, Pg. 1983, | |
| rat | LD50 | oral | 1447mg/kg (1447mg/kg) | "Agricultural Chemicals," Thomson, W.T., 4 vols., Fresno, CA, Thomson Publications, 1976/77 revisionVol. 2, Pg. 133, 1977. | |
| rat | LD50 | skin | > 500mg/kg (500mg/kg) | "Agrochemicals Handbook," with updates, Hartley, D., and H. Kidd, eds., Nottingham, Royal Soc of Chemistry, 1983-86Vol. A261, Pg. 1983, |