2-アミノ-4-メトキシ-6-メチル-1,3,5-トリアジン
2-Amino-4-methoxy-6-methyl-1,3,5-triazine
基本情報
- CAS
1668-54-8- 標準SMILES
COc1nc(C)nc(N)n1- InChIKey
NXFQWRWXEYTOTK-UHFFFAOYSA-N- 分子式
- C5H8N4O
- 平均分子量
- 140.14 g/mol
- 単同位体質量
- 140.06981088
概要
2-methyl-4-amino-6-methoxy-s-triazine is a monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is an aromatic ether and a monoamino-1,3,5-triazine.
名称と識別子
- 優先名称
- 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
- IUPAC
- 4-methoxy-6-methyl-1,3,5-triazin-2-amine
- 現地名
- 2-アミノ-4-メトキシ-6-メチル-1,3,5-トリアジン
- 英語名
- 2-Amino-4-methoxy-6-methyl-1,3,5-triazine
- 分子式
- C5H8N4O
- 分子量
- 140.14
名称と別名
2-Amino-4-methoxy-6-methyl-1,3,5-triazine1668-54-84-Methoxy-6-methyl-1,3,5-triazin-2-amine1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-CV 399DTXSID4041230s-Triazine, 2-amino-4-methoxy-6-methyl-395VJ06RC4DTXCID2021230CV-399RefChem:464315216-790-7
名称をさらに表示
2-アミノ-4-メトキシ-6-メチル-1,3,5-トリアジン4-メチル-6-メトキシ-2-アミノ-1,3,5-トリアジン2-メトキシ-4-メチル-1,3,5-トリアジン-6-アミン(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)アミン2-アミノ-4-メチル-6-メトキシ-1,3,5-トリアジン4-メチル-6-メトキシ-1,3,5-トリアジン-2-アミン4-メトキシ-6-メチル-1,3,5-トリアジン-2-アミン2アミノ-4メトキシ-6メチル-1,3,5-トリアジン2-アミノ-4-メトキシ -6-メチル-1,3,5-トリアジン2-amino-4-methoxy-6-methyl-s-triazin2-Amino-4-methyl-6-methoxy-s-triazine2-AMINO-4-METHOXY-6-METHYL-1,3,5-TRIAZINcv399CGA-150829Homotriazine2-AMino-4-Meth-1,3,5-triazine
2-Methyl-4-amino-6-methoxy-s-triazine2-Amino-4-methyl-6-methoxy-1,3,5-triazineMFCD00052764Triazine amine (IN-A4098)AE F0594112-amino-4-methoxy-6methyl-1,3,5-triazine2-amino-4-methoxy6-methyl-1,3,5-triazine2-AMINO-4-METHOXY-6-METHYL-S-TRIAZINE
データベース識別子
- CAS
1668-54-8- PubChem CID
- 15466
- DTXSID
DTXSID4041230- ChEMBL
CHEMBL3188290- ChEBI
CHEBI:83511- UNII
- 395VJ06RC4
- EC Number
- 216-790-7
- Nikkaji
- J195.307I
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 73.9 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 1
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 110
実験および物理化学的性質
Pesticides
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Physical DescriptionCBI
Collision Cross Section123.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4041230]
物理化学的性質
- 融点
- 258 · 258-261 °C(lit.)
- 沸点
- 114 ℃ · 114℃
- 比重(密度)
- 1.2945 · 1.2945 (rough estimate)
- 屈折率
- 1.83 · 1.8300 (estimate)
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 溶解性
- クロロホルム（微量）、DMSO（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 3.65 · 3.65±0.10(Predicted)
- 色
- 白色～淡黄色
- InChI
- InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
- InChIKey
- NXFQWRWXEYTOTK-UHFFFAOYSA-N
- SMILES
- N1=C(C)N=C(OC)N=C1N
- CAS データベース
- 1668 · 1668-54-8(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- (1668-54-8)
化学的性質
化学的特性off-white to light yellow powder
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Regulation (EC) No 1107/2009 (amended)
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- XY3193000
- 毒性
- LD50 oral in mouse: 1010mg/kg
- hs_code
- 29336990
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediates
Use Classification
Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-: ACTIVE
応用分野
使用2-Amino-4-methoxy-6-methyl-1,3,5-triazine may be used in the synthesis of thifensulfuron.
一般的な説明2-Amino-4-methoxy-6-methyl-1,3,5-triazine is formed during the photocatalytic decomposition of sulfonylurea (Sus) herbicide. It is also formed as a thermal decomposition product of chlorsulfuron (a sulfonylurea herbicide) and has been determined by GC using nitrogen-phosphorus detection (NPD).
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: A monoamino-1,3,5-triazine that is 1,3,5-triazin-2-amine substituted by a methoxy group at position 4 and a methyl group at position 6. It is a metabolite of the herbicide thifensulfuron-methyl.
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