Benzoic acid, 2-(aminosulfonyl)-, methyl ester (HCID 42546)

概要

2-aminosulfonyl-benzoic acid methyl ester is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a methyl ester, a sulfonamide and a benzoate ester.

名称と識別子

優先名称: Benzoic acid, 2-(aminosulfonyl)-, methyl ester
IUPAC: methyl 2-sulfamoylbenzoate
現地名: 2-(アミノスルホニル)安息香酸メチル
英語名: 2-Carbomethoxybenzenesulfonamide
分子式: C8H9NO4S
分子量: 215.23

名称と別名

Methyl 2-(aminosulfonyl)benzoateMethyl o-sulphamoylbenzoateBenzoic acid, 2-(aminosulfonyl)-, methyl esterEINECS 260-903-2BENZOIC ACID, 2-SULFAMOYL-, METHYL ESTERBRN 27286110-11-00-00377 (Beilstein Handbook Reference)RefChem:565444260-903-257683-71-3methyl 2-sulfamoylbenzoate2-Carbomethoxybenzenesulfonamide

名称をさらに表示

2-(アミノスルホニル)安息香酸メチル2-アミノスルホニル安息香酸メチル2-スルファモイル安息香酸メチルo-カルボメトキシベンゼンスルホンアミド2-スルホンアミド安息香酸メチルオルト-スルファモイル安息香酸メチル2-カルボメトキシベンゼンスルホンアミドO-スルファモイル安息香酸メチルメチル 2-スルファモイルベンゾアートMethyl 2-(AminosulfoTribenuron Impurity 2METHYL O-SULFAMOYLBENZOATE2-Carbomethoxy SulfonamideMethyl 2-(AMinosulfonyl)ben

(2-Methoxycarbonyl)benzene sulfonamide2-Sulfamoylbenzoic acid methyl esterMFCD000098082-aminosulfonyl-benzoic acid methyl esterpropoxycarbazone TP1Methyl 2-Sulfonamidobenzoate2-(Aminosulfonyl)benzoic Acid Methyl EsterCHEMBL148680

データベース識別子

CAS: 57683-71-3
PubChem CID: 42546
DTXSID: DTXSID9074062
ChEMBL: CHEMBL148680
ChEBI: CHEBI:83512
EC Number: 260-903-2
Nikkaji: J64.454D

物性

構造計算による物性

XLogP: 0.3
極性表面積: 94.8 Å²
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: 3
重原子数: 14
形式電荷: 0
複雑度: 306

実験および物理化学的性質

Pesticides · 2 件

Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products

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

LogP0.01

Physical DescriptionCBI; Other Solid

物理化学的性質

融点: 126 · 126-128 °C (lit.)
沸点: 401.4 · 401.4±47.0 °C(Predicted)
比重(密度): 1.377 · 1.377±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 9.65 · 9.65±0.60(Predicted)
色: White to Almost white
InChI: InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1S(N)(=O)=O
CAS データベース: 57683 · 57683-71-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · Methyl 2-(aminosulfonyl)benzoate(57683-71-3)
EPAの化学物質情報: 2 · Benzoic acid, 2-(aminosulfonyl)-, methyl ester (57683-71-3)

化学的性質

化学的特性Solid

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)

Aggregated GHS information provided per 46 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 · 2 件

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: DH6830000
hs_code: 29350090
risk_code: 36/37/38
化審法: (3)-2110
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye 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: 75,000 - <500,000 lb

Industry UsesIntermediate

Use Classification · 2 件

Pesticides -> Herbicides -> Urea herbicides -> Sulfonylurea herbicides -> Triazinylsulfonylurea herbicides -> Transformation products

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

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzoic acid, 2-(aminosulfonyl)-, methyl ester: ACTIVE

応用分野

用途有機合成原料。

使用Methyl 2-(aminosulfonyl)benzoate was used in the preparation of pyrazol-benzenesulfonamides, 2-(1-phenyl-1H-pyrazol-5-yl)benzenesulfonamides.

上流・下流製品情報

上流原料

下流製品

2-[[[[(4-メトキシ-6-メチル-1,3,5-トリアジン-2-イル)(メチル)アミノ]カルボニル]アミノ]スルホニル]安息香酸メチル安息香酸メチル Benzoic acid, 2-[(dimethylamino)sulfonyl]-, methyl ester

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補足説明

定義ChEBI: A benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl.