4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid

HCID 2318939

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 324044-75-9
標準SMILES: O=C(O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: FSXJLTAHMZIFKA-UHFFFAOYSA-N
分子式: C16H15NO4S
平均分子量: 317.4 g/mol

名称と識別子

優先名称: 4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
IUPAC: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoic acid

名称と別名

4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzoic acid324044-75-9RefChem:510104874-067-74-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoic Acid4-(3,4-Dihydro-2H-quinoline-1-sulfonyl)-benzoic acidOprea1_754466MLS001171490SCHEMBL664021CHEMBL1323572FSXJLTAHMZIFKA-UHFFFAOYSA-NHMS2871D08

名称をさらに表示

ZMA04475AKOS000121835SMR000589154CS-0218214EN300-00388G34322AG-690/12089048Z45614840

データベース識別子

CAS: 324044-75-9
PubChem CID: 2318939
ChEMBL: CHEMBL1323572
EC Number: 874-067-7

物性

構造計算による物性

XLogP: 2.5
極性表面積: 83.1 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: 22
形式電荷: 0
複雑度: 505

実験および物理化学的性質

Solubility>47.6 [ug/mL] (The mean of the results at pH 7.4)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.