3-[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)カルバモイル]スルファモイル]チオフェン-2-カルボン酸

Thifensulfuron

HCID 91729CAS 79277-67-1

基本情報

標準SMILES: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1
InChIKey: LOQQVLXUKHKNIA-UHFFFAOYSA-N
分子式: C11H11N5O6S2
平均分子量: 373.4 g/mol
単同位体質量: 373.01507507

概要

Thifensulfuron is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a member of 1,3,5-triazines, a thiophenecarboxylic acid and a N-sulfonylurea.

名称と識別子

優先名称: Thifensulfuron
IUPAC: 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid
現地名: 3-[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)カルバモイル]スルファモイル]チオフェン-2-カルボン酸
英語名: Thifensulfuron
分子式: C11H11N5O6S2
分子量: 373.36

名称と別名

Thifensulfuron79277-67-1thiameturonThifensulfuron [ISO]thifensulfuron acidUNII-R1O5RY2GKCR1O5RY2GKCDTXSID1058185CHEBI:1320533-(4-methoxy-6-methyl-1,3,5-triazin-2-ylcarbamoylsulfamoyl)thiophene-2-carboxylic acid3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}thiophene-2-carboxylic acid3-(((4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl)sulfamoyl)thiophene-2-carboxylic acid

名称をさらに表示

3-[[[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)アミノ]カルボニル]アミノ]スルホニル]チオフェン-2-カルボン酸3-[[[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)アミノ]カルボニル]アミノ]スルホニル]-2-チオフェンカルボン酸チフェンスルフロン酸3-[[3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)ウレイド]スルホニル]チオフェン-2-カルボン酸3-[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)カルバモイル]スルファモイル]チオフェン-2-カルボン酸チアメツロンチフェンスルフロンチフェンスルフロン標準品3-({[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)カルバモイル]アミノ}スルホニル)チオフェン-2-カルボン酸DPX-6316Thifensulfuron-methyl suspensionThifensulfuron Solution in Acetonitrile, 100μg/mL3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]-2-thenoic acid3-[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl]thiophene-2-carboxylic acid3-(N-((6-methoxy-4-methyl-1,3,5-triazin-2(1H)-ylidene)carbamoyl)sulfamoyl)thiophene-2-carboxylic acid

RefChem:189393DTXCID7031953Thifensulfuron (free acid)79227-67-13-(N-((4-Methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl)sulfamoyl)thiophene-2-carboxylic acid3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-2-thiophenecarboxylic acid

データベース識別子

CAS: 79277-67-1
PubChem CID: 91729
DTXSID: DTXSID1058185
ChEBI: CHEBI:132053
UNII: R1O5RY2GKC
EC Number: 616-675-5
Nikkaji: J372.961C

物性

構造計算による物性

XLogP: 1.2
極性表面積: 197 Å²
水素結合供与体数: 3
水素結合受容体数: 10
回転可能結合数: 5
重原子数: 24
形式電荷: 0
複雑度: 582

実験および物理化学的性質

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

物理化学的性質

比重(密度): 1.674 · 1.674±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: DMSO (Slightly), Methanol (Slightly, Heated)
酸解離定数(Pka): 2.36 · 2.36±0.10(Predicted)
外見: Solid
色: White to Off-White
InChI: InChI=1S/C11H11N5O6S2/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19)
InChIKey: LOQQVLXUKHKNIA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC=CC=1S(NC(NC1=NC(OC)=NC(C)=N1)=O)(=O)=O
CAS データベース: 79277 · 79277-67-1(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]- (79277-67-1)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 29 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H319

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

上流・下流製品情報

上流原料

チオグリコール酸

下流製品

3-[[3-(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)ウレイド]スルホニル]チオフェン-2-カルボン酸メチル

サプライヤー43 社

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]

補足説明 · 1 件

定義ChEBI: An N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as t ifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds.