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Basic Information

Molecular Structure:
CAS No.:	41394-05-2
Name:	Metamitron
Article Data:	15

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

Synthetic route

: 1603-79-8
phenylglyoxylic acid ethyl ester

: 1068-57-1
acetic acid hydrazide

: 41394-05-2
metamitron

Conditions

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

Conditions	Yield
With triethylamine 1.) CH3OH, 2 h, reflux, 2.) 16 h, room temperature; 1 h, reflux; Yield given. Multistep reaction;

acethydrazidine hydrochloride: acethydrazidine hydrochloride

: 79848-81-0
N-acetyl-2-oxo-2-phenylacetamide

: 41394-05-2
metamitron

Conditions

Conditions	Yield
With pyridine In methanol; water
In water

: 611-73-4
Benzoylformic acid

: 41394-05-2
metamitron

Conditions

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

Conditions	Yield
In butan-1-ol at 20 - 132℃; for 8h; Reflux;

: 613-90-1
benzoyl cyanide

: 41394-05-2
metamitron

Conditions

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

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

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

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

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

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)	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,