基本情報
- CAS
41394-05-2- 標準SMILES
Cc1nnc(-c2ccccc2)c(=O)n1N- InChIKey
VHCNQEUWZYOAEV-UHFFFAOYSA-N- 分子式
- C10H10N4O
- 平均分子量
- 202.21 g/mol
- 単同位体質量
- 202.08546096
概要
Metamitron is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant.
名称と識別子
- 優先名称
- Metamitron
- IUPAC
- 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one
- 現地名
- 3-メチル-4-アミノ-6-フェニル-1,2,4-トリアジン-5(4H)-オン
- 英語名
- Metamitron
- 分子式
- C10H10N4O
- 分子量
- 202.21
名称と別名
METAMITRON41394-05-2Goltix4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one1,2,4-Triazin-5(4H)-one, 4-amino-3-methyl-6-phenyl-DTXSID7047568H69RGO1QO64-Amino-4,5-dihydro-3-methyl-6-phenyl-1,2,4-triazin-5-oneCHEBI:6791DTXCID5027568RefChem:156784255-349-3
名称をさらに表示
ゴルチックス3-メチル-4-アミノ-6-フェニル-4,5-ジヒドロ-1,2,4-トリアジン-5-オン4-アミノ-3-メチル-6-フェニル-1,2,4-トリアジン-5(4H)-オン3-メチル-4-アミノ-6-フェニル-1,2,4-トリアジン-5(4H)-オンメタミトロンメタアミトロン標準品4-アミノ-3-メチル-6-フェニル-1,2,4-トリアジン-5(4H)-オン （メタミトロン）4-アミノ-3-メチル-6-フェニル-1,2,4-トリアジン-5(4H)-オン (別名 メタミトロン)4-アミノ-3-メチル-6-フェニル-1,2,4-トリアジン-5-オン4‐アミノ‐3‐メチル‐6‐フェニル‐1,2,4‐トリアジン‐5(4H)‐オンメタミトロン標準品CS_N-12383-250MG_メタミトロンメタアミトロン STANDARDメタアミトロン Standard, 100 µg/mL in MeOH4-アミノ-3-メチル-6-フェニル-4,5-ジヒドロ-1,2,4-トリアジン-5-オンハーブラックゴルティックスdrw1139BAY 6676GountdownCountdownbay-drw1139
4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-oneHerbrakMetamitonMetamitron [German]MethiamitronDRW 1139BAY-DRW 1139MFCD00055524
データベース識別子
- CAS
41394-05-2- PubChem CID
- 38854
- DTXSID
DTXSID7047568- ChEMBL
CHEMBL3187145- ChEBI
CHEBI:6791- UNII
- H69RGO1QO6
- EC Number
- 255-349-3
- Nikkaji
- J15.827E
物性
構造計算による物性
- XLogP
- 0.7
- 極性表面積
- 71.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 328
実験および物理化学的性質
Pesticides
Herbicides
Active substance -> EU Pesticides database: Approved
Herbicides
Environmental transformation -> Pesticides (parent, predecessor)
Pesticides -> Herbicides -> Triazinone herbicides
Pesticide (Metamitron) -> USDA PDB
LogP
0.83
0.98
Density600 kg/m³
SolubilitySolubility in water, g/100ml at 20 °C: 0.17 (slightly soluble)
Human DrugsPharmaceuticals
Melting Point167 °C
Vapor PressureVapor pressure, Pa at 20 °C: 0.00000086
Physical DescriptionCOLOURLESS-TO-YELLOW CRYSTALS.
Ionization Efficiency
Positive
3.2
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
144.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID7047568]
140.93 Ų [M+H]+ [CCS Type: TW]
141.96 Ų [M-H]-
物理化学的性質
- 融点
- 165 · 165-170 °C
- 沸点
- 340.33 °C · 340.33°C (rough estimate)
- 比重(密度)
- 1.2165 · 1.2165 (rough estimate)
- 屈折率
- 1.63 · 1.6300 (estimate)
- 闪点
- 11 °C · 11 °C
- 貯蔵温度
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 外見
- Solid
- 酸解離定数(Pka)
- 1.54 · 1.54±0.20(Predicted)
- 色
- White to Light yellow
- 水溶解度
- 1.8 g/L · 1.8g/L(20℃)
- Merck
- 14 · 14,5924
- BRN
- 613129 · 613129
- Henry's Law Constant
- 1 · 1.0×106 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
- InChI
- 1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
- InChIKey
- VHCNQEUWZYOAEV-UHFFFAOYSA-N
- SMILES
- CC1=NN=C(c2ccccc2)C(=O)N1N
- CAS データベース
- 41394 · 41394-05-2(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,2,4-Triazin-5(4h)-one, 4-amino-3-methyl-6-phenyl-(41394-05-2)
- EPAの化学物質情報
- Metamitron (41394-05-2)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Warning
H302+H332 (34.3%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]
P261, P264, P270, P271, P273, P301+P317, P304+P340, P317, P330, P391, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Commission Regulation (EC) No 1490/2002
2008/125, Reg. (EU) 2017/195, Reg. (EU) 2022/708, Reg. (EU) 2023/1446, Reg. (EU) No 540/2011
Metamitron: HSNO Approval: HSR003442 Approved with controls
Fire HazardsGives off irritating or toxic fumes (or gases) in a fire.
EC ClassificationSymbol: Xn, N; R: 22-50; S: (2)-61
Chemical DangersDecomposes on heating. This produces toxic fumes including nitrogen oxides.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity - category 4
Acute toxicity (Oral) - Category 4
Acute Tox. 4 *
安全と保護具
Fire FightingIn case of fire in the surroundings, use appropriate extinguishing media.
First Aid Measures
Fresh air, rest.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth.
Safe StorageProvision to contain effluent from fire extinguishing. Separated from food and feedstuffs. Keep in a well-ventilated room.
Spillage Disposal
Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Inhalation RiskA harmful concentration of airborne particles can be reached quickly on spraying or when dispersed, especially if powdered.
Skin PreventionProtective gloves.
Exposure PreventionPREVENT DISPERSION OF DUST!
Ingestion PreventionDo not eat, drink, or smoke during work. Wash hands before eating.
Inhalation PreventionAvoid inhalation of dust.
毒性情報
Exposure RoutesThe substance can be absorbed into the body by ingestion.
ICSC Environmental DataThe substance is toxic to aquatic organisms. This substance does enter the environment under normal use. Great care, however, should be taken to avoid any additional release, for example through inappropriate disposal.
安全データ
- wgk
- 2
- rtecs
- XZ3015000
- ridadr
- UN 3077 9/PG 3
- 毒性
- LD50 orally in male, female rats, male, female mice: 3343, 1832, 1450, 1463 mg/kg; dermally in rats: >500 mg/kg; LC50 (4 hr) in rats, mice, hamsters (mg/m3): >331, >206, >206 by inhalation (Lembrich)
- PRTR法
- 第一種指定化学物質
- hs_code
- 29336990
- risk_code
- 22-50-39/23/24/25-23/24/25-11
- hazard_code
- Xn,N,T,F
- safety_code
- 61-45-36/37
- hazard_class
- 9
- packing_group
- III
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 3 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
用途と製造
Use Classification
Pesticides -> Herbicides -> Triazinone herbicides
Herbicides
Environmental transformation -> Pesticides (parent, predecessor)
Pharmaceuticals
応用分野
用途農薬(除草剤)
使用Herbicide.
一般的な説明4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5-one, commonly known as metamitron, is a pesticide having low polarity and is hydrophobic in nature. Its pKa value is 2.9.
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補足説明
定義ChEBI: A member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6.
関連反応
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化合物ノート
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