Quinaldic Acid (HCID 7124)

概要

Quinaldic acid is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate acid of a quinaldate.

名称と識別子

優先名称: Quinaldic Acid
IUPAC: quinoline-2-carboxylic acid
現地名: キナルジン酸
英語名: Quinaldic acid
分子式: C10H7NO2
分子量: 173.17

名称と別名

Quinoline-2-carboxylic acidQUINALDIC ACID93-10-72-Quinolinecarboxylic acidQuinaldinic acid2-CarboxyquinolineNSC-4882P90NWT719RCHEBI:18386DTXSID6059079RefChem:871916DTXCID7048829

名称をさらに表示

キナルジン酸2-キノリンカルボン酸キノリン-2-カルボン酸キノリン２カルボン酸キノリン-2-カルボン酸(キナルジン酸)QNDQuinaldateQuinaldic acid, 99% 10GRQuinaldin acidine-2-carboxyLQuinadinic acid

202-218-32-Quinolinecarboxylate2-Quinolinylcarboxylic acidQuinolinecarboxylic acid1199266-78-82-Quinoline carboxylic acidMFCD00006752EINECS 202-218-3

データベース識別子

CAS: 93-10-7
PubChem CID: 7124
DTXSID: DTXSID6059079
ChEMBL: CHEMBL1160559
ChEBI: CHEBI:18386
UNII: P90NWT719R
EC Number: 202-218-3
Nikkaji: J4.668J、J605.457I

物性

構造計算による物性

XLogP: 1.6
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

Chemical ClassesNitrogen Compounds -> Quinolines

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesCrystal structure

Solubility14.0 mg/mL

Melting Point156 °C

Physical Description · 2 件

Off-white or yellow powder; [Alfa Aesar MSDS]

Solid

物理化学的性質

融点: 156 · 156-158 °C (lit.)
沸点: 247 · 247-250
比重(密度): 1.2427 · 1.2427 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 14 g/リットル · 14g/リットル
外見: 針状結晶性粉末
酸解離定数(Pka): 1.2 · 1.20±0.30(Predicted)
色: ライト・ブラウン
PH: 3 · 3.0-3.5 (10g/l, H2O, 20℃)
水溶解度: 溶ける
Merck: 14 · 14,8046
BRN: 126322 · 126322
InChI: 1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc2ccccc2n1
CAS データベース: 93 · 93-10-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Quinolinecarboxylic acid(93-10-7)
EPAの化学物質情報: 2 · 2-Quinolinecarboxylic acid (93-10-7)

化学的性質

化学的特性light brown needle-like crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 2-Quinolinecarboxylic acid

Quinaldic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UZ9100000
hs_code: 29334990
risk_code: 36/37/38-23/24/25
化審法: (5)-821
hazard_code: Xi,T
safety_code: 26-36-37/39-45-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

UsesForms insoluble salts with copper, zinc, and uranium--used in assays of these metals; [Merck Index]

General Manufacturing Information2-Quinolinecarboxylic acid: ACTIVE

応用分野 · 4 件

解説2-quinolinecarboxylic acid．C10H7NO2(173.17)．キナルジン酸，キナルジン(2-メチルキノリン)を酸化してつくる．水より二水和物が針状結晶として得られる．白色の結晶．融点155～157 ℃．水，エタノール，ベンゼンに可溶．加熱により二酸化炭素を失ってキノリンになる．Cu2＋，Cd2＋，Zn2＋，UO22＋などと不溶性キレート塩を生成するので，これらイオンの定量用分析試薬に用いられる．森北出版「化学辞典（第2版）

用途有機合成原料。

使用For the determination of copper, zinc and uranium with which it forms insoluble salts.

一般的な説明Quinaldic acid is also referred as quinoline-2-carboxylic acid. Microwave-assisted preparation of substituted anilides of quinaldic acid has been reported. It inhibits the oxidation of pyruvate, α-ketoglutarate, glutamate and citrate in rat liver mitochondria. Quinaldic acid is a metabolite of tryptophan degradation and inhibits the gluconeogenesis in perfused livers.

調製方法 · 1 件

純化方法Crystallise quinaldic acid from *C6H6 or AcOH. It is used for the estimation of many metals. The methyl ester has m 86-87o (from hexane) and pK25 1.76. [Chauduri et al. Frez Z Anal Chem 281 361 1976, Beilstein 22 H 71, 22 II 55, 22 III/IV 1149, 22/3 V 183.]