4-Quinolinecarboxylic acid (HCID 10243)

名称と識別子

優先名称: 4-Quinolinecarboxylic acid
IUPAC: quinoline-4-carboxylic acid
現地名: 4-キノリンカルボン酸
英語名: QUINOLINE-4-CARBOXYLIC ACID
分子式: C10H7NO2
分子量: 173.17

名称と別名

Quinoline-4-carboxylic acid486-74-84-Quinolinecarboxylic acid4-CarboxyquinolineCINCHONINIC ACIDCinchonic acidW6V42SQ9E8NSC-13138CHEBI:18311DTXSID20197567RefChem:912804DTXCID80120058

名称をさらに表示

4-キノリンカルボン酸キノリン-4-カルボン酸シンコニン酸4‐キノリンカルボン酸Quinoline-4-carboxylicAKOS BC-0749cinchoninicacidAKOS BBS-000053354-quinolinic acid

207-640-1USAF D-2MFCD00006782NSC 13138CHEMBL44356174-quinolinecarboxylateNSC 13138; 4-Carboxyquinoline; 4-Quinolinic AcidEINECS 207-640-1

データベース識別子

CAS: 486-74-8
PubChem CID: 10243
DTXSID: DTXSID20197567
ChEMBL: CHEMBL4435617
ChEBI: CHEBI:18311
UNII: W6V42SQ9E8
EC Number: 207-640-1
Nikkaji: J6.015A

物性

構造計算による物性

XLogP: 0.5
極性表面積: 50.2 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 205

実験および物理化学的性質

Physical DescriptionCream-colored to light brown powder; [Alfa Aesar MSDS]

Collision Cross Section · 2 件

133.4 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；134.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

133.5 Å² [M+H]+；134.6 Å² [M-H]-

物理化学的性質

融点: 254 · 254-255 °C (lit.)
沸点: 348.7 · 348.7±15.0 °C(Predicted)
比重(密度): 1.339 · 1.339±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Soluble in DMSO
外見: powder to crystal
酸解離定数(Pka): 1.03 · 1.03±0.10(Predicted)
色: White to Light yellow
BRN: 5224 · 5224
InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
InChIKey: VQMSRUREDGBWKT-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C(C(O)=O)=CC=1
CAS データベース: 486 · 486-74-8(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

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 (97.9%): 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 47 reports by companies from 6 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

Hazards SummaryIntraperitoneal LD50 (mouse) = 200 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See Quinoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
rtecs: GD3850000
hs_code: 29334900
risk_code: 36/37/38-36/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
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 · 3 件

解説4-キノリンカルボン酸,白色の針状結晶(1ないし2個の水和水を含む)．融点253～254 ℃．pKa1 0.68±0.20，pKa2 5.50±0.20．水，エタノールに微溶，エーテルに不溶．森北出版「化学辞典（第2版）

用途有機合成原料。

使用Quinoline-4-carboxylic Acid for small therapeutic agent compounds.

サプライヤー50 社

河北凡博医药科技有限公司15588346797

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

4-キノリンカルボン酸

基本情報