4-クロロ-3-スルファモイル安息香酸

4-Chloro-3-sulfamoylbenzoic acid

HCID 14568CAS 1205-30-7

部分構造検索類似構造を探す

基本情報

標準SMILES: NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIKey: FHQAWINGVCDTTG-UHFFFAOYSA-N
分子式: C7H6ClNO4S
平均分子量: 235.65 g/mol
単同位体質量: 234.97060635

概要

4-chloro-3-sulfamoylbenzoic acid is a sulfonamide.

名称と識別子

優先名称: 4-Chloro-3-sulfamoylbenzoic acid
IUPAC: 4-chloro-3-sulfamoylbenzoic acid
現地名: 4-クロロ-3-スルファモイル安息香酸
英語名: 4-Chloro-5-sulphamoylbenzoic acid
分子式: C7H6ClNO4S
分子量: 235.64

名称と別名

4-Chloro-3-sulfamoylbenzoic acid1205-30-7Benzoic acid, 3-(aminosulfonyl)-4-chloro-Sulfamido-3-chlorobenzoic acidDTXSID50152881RefChem:521500DTXCID4075372214-882-14-Chloro-5-sulphamoylbenzoic acid3-(Aminosulfonyl)-4-chlorobenzoic acid4-Chloro-3-SulfamoYl-Benzoic AcidMFCD00012375

名称をさらに表示

4-クロロ-3-スルファモイル安息香酸3-(アミノスルホニル)-4-クロロ安息香酸3-スルファモイル-4-クロロ安息香酸4-クロロ-3-スルファモイル安息香酸塩化物Clopamide EP Impurity C4-CHLORO-3-SULPHAMOYLBENZOIC ACIDUOI4- Cl - -3-Compound PDK00444-Chloro-5-sulphamoyClopamide Impurity C

BENZOIC ACID, 4-CHLORO-3-SULFAMOYL-Q45HDN52UHSCHEMBL3297324-Chloro-3-sulfamoylbenzoicacidCSBA4-Chloro-3-Sulfamoyl Benzoic Acid3-Sulfamoyl-4-chlorobenzoic Acid4-Chloro-5-sulfamoylbenzoic Acid

データベース識別子

CAS: 1205-30-7
PubChem CID: 14568
DTXSID: DTXSID50152881
ChEMBL: CHEMBL5497885
ChEBI: CHEBI:143391
UNII: Q45HDN52UH
EC Number: 214-882-1
Nikkaji: J65.444B

物性

構造計算による物性

XLogP: 0.6
極性表面積: 106 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 323

物理化学的性質

融点: 256 · 256-258 °C (lit.)
沸点: 502.4 · 502.4±60.0 °C(Predicted)
比重(密度): 1.649 · 1.649±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.44 · 3.44±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: InChI=1S/C7H6ClNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
InChIKey: FHQAWINGVCDTTG-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C(S(N)(=O)=O)=C1
CAS データベース: 1205 · 1205-30-7(CAS DataBase Reference)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.1% (3 of 59) of reports.

Warning

H315 (93.2%): 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 59 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 09-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27374

Hazard Classes and CategoriesSkin Irrit. 2 (93.2%)

安全データ

wgk: 3
rtecs: DG5642600
毒性: mouse,LD50,intravenous,> 2gm/kg (2000mg/kg),BEHAVIORAL: ATAXIABEHAVIORAL: TREMORLUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Kiso to Rinsho. Clinical Report. Vol. 16, Pg. 2275, 1982.
hs_code: 29350090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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

応用分野 · 2 件

使用4-Chloro-3-sulfamoylbenzoic Acid (cas# 1205-30-7) is a compound useful in organic synthesis.

一般的な説明4-Chloro-3-sulfamoylbenzoic acid is the major metabolite of tripamide (N-(4-aza-endo-tricyclo[5.2.1.0(2,6))]-decan-4-yl)-4-chloro-3-sulfamoylbenzamide), new antihypertensive agent. It is present as impurity in clopamide tablets and has been quantitated by chromatographic-densitometric method.