3-(アミノスルホニル)チオフェン-2-カルボン酸メチル

Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate

HCID 101012CAS 59337-93-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1sccc1S(N)(=O)=O
InChIKey: PMXNPOJHBQDJKS-UHFFFAOYSA-N
分子式: C6H7NO4S2
平均分子量: 221.3 g/mol
単同位体質量: 220.9816497

名称と識別子

優先名称: Methyl 3-(aminosulfonyl)-2-thiophenecarboxylate
IUPAC: methyl 3-sulfamoylthiophene-2-carboxylate
現地名: 3-(アミノスルホニル)チオフェン-2-カルボン酸メチル
英語名: Methyl 3-aminosulfonylthiophene-2-carboxylate
分子式: C6H7NO4S2
分子量: 221.25

名称と別名

59337-93-8methyl 3-sulfamoylthiophene-2-carboxylateMethyl 3-aminosulfonylthiophene-2-carboxylate2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl esterMethyl 3-(aminosulfonyl)-2-thiophenecarboxylateDTXSID0044490ESI9CQO80Vmethyl 3-sulfamoyl-2-thiophenecarboxylate3-Sulfamoyl-2-(methoxycarbonyl)thiopheneDTXCID80244902-(METHOXYCARBONYL)THIOPHENE-3-SULFONAMIDERefChem:814943

名称をさらに表示

3-(アミノスルホニル)チオフェン-2-カルボン酸メチル3-スルファモイル-2-チオフェンカルボン酸メチル3-スルファモイルチオフェン-2-カルボン酸メチルメチル 3-スルファモイルチオフェン-2-カルボキシラートCL2203-aminosuLMethyl 3-aminosulfon3-Sulfonyl amino thiopheneMETHYL 3-SULFAMOYLTHIOPHENE-2-CARBOXYLA&2-METHOXYCARBONYL-THIOPHENE-3-SULFONAMIDE2-(METHOXYCARBONYL)-THIOPHENE-3-SULFON-AMIDethyl 3-aminosulfonylthiophene-2-carboxylatemethyl-(3-aminosulfonylthiophen-2-carboxylate)

402-050-2611-820-9methyl 3-(aminosulfonyl)thiophene-2-carboxylateMFCD017608632-ester-3-sulfonamide (IN-A5546)AKOS000145887methyl 3-sulfamoylthiophene-2carboxylateMethyl 3-sulfamoylthiophen-2-carboxylate

データベース識別子

CAS: 59337-93-8
PubChem CID: 101012
DTXSID: DTXSID0044490
ChEMBL: CHEMBL3184199
UNII: ESI9CQO80V
EC Number: 402-050-2、611-820-9
Nikkaji: J719.382C

物性

構造計算による物性

XLogP: 0.4
極性表面積: 123 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 294

実験および物理化学的性質

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

Physical DescriptionCBI

Collision Cross Section148.5 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0044490]

物理化学的性質

融点: 123 · 123-124 °C(Solv: water (7732-18-5))
沸点: 428.3 · 428.3±55.0 °C(Predicted)
比重(密度): 1.517 · 1.517±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 9.55 · 9.55±0.60(Predicted)
EPAの化学物質情報: 2 · 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester (59337-93-8)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester 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.

Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4438

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

tsca: TSCA listed
risk_code: 36-43
hazard_code: Xi
safety_code: 26-36/37
hazard_class: IRRITANT

化学と産業

用途と製造

U.S. Production2023: 50,000 - <250,000 lb

Industry UsesIntermediate

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

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

2-Thiophenecarboxylic acid, 3-(aminosulfonyl)-, methyl ester: ACTIVE

応用分野

使用Methyl 3-Aminosulfonyl-2-thiopene Carboxylate is an intermediate in the synthesis of Thifensulfuron-methyl (T344700), a sulfonylurea herbicide.

上流・下流製品情報

上流原料

3-アミノ-2-チオフェンカルボン酸メチルクロロホルム亜硝酸ナトリウム塩化アンモニウム 3-(クロロスルホニル)-2-チオフェンカルボン酸メチル硫酸水素 methyl 3-[({[(4-hydroxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl}amino)sulfonyl]-2-thiophene methyl carboxylate 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50 社

上海康恩博医药科技有限公司17510465506 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

湖北成丰化工有限公司13125175253 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]