4-メトキシ-2-キノリンカルボン酸

4-Methoxy-2-quinolinecarboxylic acid

HCID 594596CAS 15733-83-2

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(C(=O)O)nc2ccccc12
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
分子式: C11H9NO3
平均分子量: 203.19 g/mol
単同位体質量: 203.05824315

名称と識別子

優先名称: 4-Methoxy-2-quinolinecarboxylic acid
IUPAC: 4-methoxyquinoline-2-carboxylic acid
現地名: 4-メトキシ-2-キノリンカルボン酸
英語名: 4-METHOXY-2-QUINOLINECARBOXYLIC ACID
分子式: C11H9NO3
分子量: 203.19

名称と別名

15733-83-24-Methoxy-2-quinolinecarboxylic acidRefChem:524557626-658-44-methoxyquinoline-2-carboxylic acid2-Quinolinecarboxylic acid, 4-methoxy-MFCD00012336Oprea1_599887SMR000037045CHEMBL51773MLS0000807664-methoxyquinoline-2-carboxylicacid

名称をさらに表示

4-メトキシキノリン-2-カルボン酸4-メトキシ-2-キノリンカルボン酸SKL593TIMTEC-BB SBB000418LABOTEST-BB LT004520624-Methoxyquinoline-2-carboxylicaci4-Methoxy-2-quinolinecarboxylic acid 95%4-METHOXY-2-QUINOLINECARBOXYLIC ACID, 97+%4-METHOXY-2-QUINOLINECARBOXYLIC ACID, 95 %

4-Methoxy-quinoline-2-carboxylic acidSB714834-Methoxy-2-quinolinecarboxylic acid, 95%CS-00638172-carboxy-4-4-Methoxyquinaldic acid4-METHOXY-2-QUINOLINECARBOXYLICACID2-carboxy-4-methoxyquinoline

データベース識別子

CAS: 15733-83-2
PubChem CID: 594596
DTXSID: DTXSID20344130
ChEMBL: CHEMBL51773
EC Number: 626-658-4
Nikkaji: J307.672E

物性

構造計算による物性

XLogP: 2
極性表面積: 59.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 244

物理化学的性質

融点: 197 °C · 197 °C (dec.)(lit.)
沸点: 349.5 · 349.5±27.0 °C(Predicted)
比重(密度): 1.325 · 1.325±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1.08 · 1.08±0.30(Predicted)
InChI: 1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14)
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
SMILES: COc1cc(nc2ccccc12)C(O)=O

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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
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

使用4-Methoxy-2-quinolinecarboxylic acid was used in preparation of novel oxorhenium(V) complexes incorporating quinoline and isoquinoline carboxylic acid derivatives and 2,3-diaminopyridinium 4-methoxyquinoline-2-carboxylate.

一般的な説明The redox chemistry of the ligand 4-methoxy-2-quinolinecarboxylic acid, its monoanion and its complexes with manganese(II) and manganese(III) was studied.