CAS 13593-94-7 Kynurenic Acid (HCID 3845)

基本情報

CAS: 13593-94-7
標準SMILES: O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIKey: HCZHHEIFKROPDY-UHFFFAOYSA-N
分子式: C10H7NO3
平均分子量: 189.17 g/mol
単同位体質量: 189.04259309

名称と識別子

優先名称: Kynurenic Acid
IUPAC: 4-oxo-1H-quinoline-2-carboxylic acid
現地名: 1,4-ジヒドロ-4-オキソキノリン-2-カルボン酸
英語名: 1,4-DIHYDRO-4-OXOQUINOLINE-2-CARBOXYLIC ACID
分子式: C10H7NO3
分子量: 189.17

名称と別名

kynurenic acid492-27-34-Hydroxyquinoline-2-carboxylic acidKinurenic acidKynuronic acidQuinurenic acid4-Hydroxyquinaldic acid2-Quinolinecarboxylic acid, 4-hydroxy-4-Hydroxy-2-quinolinecarboxylic acid4-Hydroxyquinaldinic acid4-oxo-1H-quinoline-2-carboxylic acidNSC-58973

名称をさらに表示

トランストリン1,4-ジヒドロ-4-オキソキノリン-2-カルボン酸4-OXO-1,4-DIHYDROQUINOLINE-2-CARBOXYLIC ACIDKynurenateCCRIS 4428TranstorineQuinaldic acid, 4-hydroxy-Transtorine, 10 mM in DMSOQuinaldic acid, 4-hydroxy- (8CI)quinoline-4-one-2-carboxylic acid

CHEBI:18344H030S2S85JDTXSID8075417Acid, KynurenicRefChem:794384DTXCID5040675207-751-513593-94-7

データベース識別子

CAS: 13593-94-7、492-27-3
PubChem CID: 3845
DTXSID: DTXSID8075417
ChEMBL: CHEMBL299155
ChEBI: CHEBI:18344
UNII: H030S2S85J
EC Number: 207-751-5、816-062-4
Nikkaji: J377.339F、J6.059C

物性

構造計算による物性

XLogP: 1.3
極性表面積: 66.4 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 308

実験および物理化学的性質

Solubility>28.4 [ug/mL] (The mean of the results at pH 7.4)

Melting Point280 °C

Physical Description · 2 件

Yellow solid; [Merck Index] Yellow needles; [Alfa Aesar MSDS]

Solid

Collision Cross Section · 4 件

151.1 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；136.7 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；133.9 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

137 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]；149.51 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

140.99 Å² [M+H]+ [CCS Type: DT; Method: stepped-field]；137.3 Å² [M-H]- [CCS Type: DT; Method: stepped-field]；154.12 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

135.3 Å² [M-H]-；151.2 Å² [M+Na]+；136.6 Å² [M+H]+

物理化学的性質

融点: 123 °C · 123 °C
沸点: 358.4 · 358.4±42.0 °C(Predicted)
比重(密度): 1.429 · 1.429±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.4%): 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 39 reports by companies from 2 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

Regulatory Information2-Quinolinecarboxylic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes anticonvulsant behavior in acute intracerebral and intraperitoneal studies of mice; Causes other degenerative changes of brain and coverings in acute intracerebral studies of rats; Causes analgesia in acute intraspinal studies of rats; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Quinoline.

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.4%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

毒性情報

TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.

化学と産業

薬理情報

Metabolism/MetabolitesUremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.

MeSH Pharmacological ClassificationDrugs that bind to but do not activate excitatory amino acid receptors, thereby blocking the actions of agonists.

Tissue LocationsBrain；Epidermis；Fibroblasts；Placenta；Prostate

Cellular LocationsCytoplasm

Metabolite PathwaysTryptophan metabolism

用途と製造

Uses · 2 件

A metabolite of tryptophan found in the urine of some animals; Used in nutritional studies of vitamin B deficiency; [Merck Index] A broad-spectrum excitatory amino acid antagonist used as a research tool. [ChemIDplus]

Naturally produced by the body (endogenous).

サプライヤー64 社

上海康恩博医药科技有限公司17510465506 · [email protected]

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

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

化合物ノート

読み込み中…

1,4-ジヒドロ-4-オキソキノリン-2-カルボン酸