ピリジン-3-スルホニルクロリド

Pyridine-3-sulfonyl chloride

HCID 3164136CAS 16133-25-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=S(=O)(Cl)c1cccnc1
InChIKey: CDRNYKLYADJTMN-UHFFFAOYSA-N
分子式: C5H4ClNO2S
平均分子量: 177.61 g/mol
単同位体質量: 176.96512705

名称と識別子

優先名称: Pyridine-3-sulfonyl chloride
IUPAC: pyridine-3-sulfonyl chloride
現地名: ピリジン-3-スルホニルクロリド
英語名: pyridine-3-sulfonyl chloride
分子式: C5H4ClNO2S
分子量: 177.61

名称と別名

Pyridine-3-sulfonyl chloride16133-25-83-Pyridinesulfonyl chlorideDTXSID70936483RefChem:870744DTXCID80970398688-270-1813222-82-1pyridine-3-sulfonylchlorideMFCD034527473-Pyridylsulfonyl chloridem-Pyridinesulfonyl Chloride

名称をさらに表示

ピリジン-3-スルホニルクロリド3-ピリジンスルホニル=クロリドピリジン-3-スルホニルクロリド, 97%3-Pyridine sulphonyl chloride3-PYRIDINESULFONYL CHLORIDE HYDROCHLORIDEPYRIDINE-3-SULPHONYL CHLORIDE HYDROCHLORIDEVonoprazan-8Vonoprazan-029TAK438 Impurity 68Vonolazan impurity 8Vonorazan Impurity 66Vonoprazan Impurity 50

Vonoprazan Impurity 163-pyridinesulfonylchloride3-pyridinesulphonylchloride3-pyridinylsulfonyl chloridepyrid-3-ylsulfonyl chloridepyridin-3-sulfonyl chloridepyridine-3-sulphonylchloride3-pyridine sulfonyl chloride

データベース識別子

CAS: 16133-25-8
PubChem CID: 3164136
DTXSID: DTXSID70936483
UNII: QB86L75A7T
EC Number: 688-270-1
Nikkaji: J2.492.128J

物性

構造計算による物性

XLogP: 0.9
極性表面積: 55.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 196

物理化学的性質

融点: 144 °C · 144 °C
沸点: 284 ℃ · 284℃
比重(密度): 1.488 · 1.488
屈折率: 20 · n20/D 1.556
闪点: 126 ℃ · 126℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Sparingly), Methanol (Slightly)
外見: liquid
酸解離定数(Pka): -1.77 · -1.77±0.11(Predicted)
色: Colourless to light yellow
安定性: Moisture Sensitive
InChI: InChI=1S/C5H4ClNO2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H
InChIKey: CDRNYKLYADJTMN-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1S(Cl)(=O)=O
LogP: 1.75 · 1.75
CAS データベース: 16133 · 16133-25-8(CAS DataBase Reference)

化学的性質

化学的特性It is a colorless, transparent liquid. It is extremely unstable when in contact with water and is easily hydrolyzed to generate pyridine-3-sulfonic acid and hydrochloric acid, which makes it lose its reactivity.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 10 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: 10-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27084

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: 3261
hs_code: 2933399990
risk_code: 34-43
hazard_code: Xi,C
safety_code: 26-36/37/39-45
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

用途有機合成原料。

使用3-pyridinesulfonyl Chloride is a reagent used in the synthesis of pyrimidine derivatives with anti-proliferative activity against negative breast cancer cells.