4-(Quinoline-8-sulfonamido)benzoic acid

HCID 776645CAS 116834-64-1

基本情報

標準SMILES: O=C(O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: NBQVTLMGAPBCJA-UHFFFAOYSA-N
分子式: C16H12N2O4S
平均分子量: 328.3 g/mol
単同位体質量: 328.05177804

名称と識別子

優先名称: 4-(Quinoline-8-sulfonamido)benzoic acid
IUPAC: 4-(quinolin-8-ylsulfonylamino)benzoic acid
英語名: 4-[(8-QUINOLINYLSULFONYL)AMINO]BENZOIC ACID
分子式: C16H12N2O4S
分子量: 328.34

名称と別名

4-(quinoline-8-sulfonamido)benzoic acid116834-64-1DTXSID10354581RefChem:289446DTXCID803056414-[(8-quinolinylsulfonyl)amino]benzoic acid4-(quinolin-8-ylsulfonylamino)benzoic acidMFCD006012294-(8-quinolinylsulfonylamino)benzoic acidBenzoicacid, 4-[(8-quinolinylsulfonyl)amino]-SMR000097466Mitapivat Impurity N37

名称をさらに表示

SKL5654-(8-Quinolinylsulfonylamino)benzoicacid,96%

CBMicro_030879ChemDiv2_005007Cambridge id 5760668Benzoic acid, 4-[(8-quinolinylsulfonyl)amino]-Oprea1_349787Oprea1_460369MLS000120621SCHEMBL2702246

データベース識別子

CAS: 116834-64-1
PubChem CID: 776645
DTXSID: DTXSID10354581
ChEMBL: CHEMBL1608185
EC Number: 979-636-4

物性

構造計算による物性

XLogP: 1.3
極性表面積: 105 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 523

物理化学的性質

融点: 260 · 260-269℃
沸点: 585.1 · 585.1±56.0 °C(Predicted)
比重(密度): 1.503 · 1.503±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4 · 4.00±0.10(Predicted)
CAS データベース: 116834 · 116834-64-1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.