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化工社化工社 化学情報印刷レポート · 研究参考用
HCID 3845作成日:2026年10月27日

1,4-ジヒドロ-4-オキソキノリン-2-カルボン酸

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 ACID · Kynurenate · CCRIS 4428 · Transtorine · Kinurenic acid · Kynuronic acid

https://huagongshe.com/ja/chemical/3845

1,4-ジヒドロ-4-オキソキノリン-2-カルボン酸 の分子構造式

識別子と物理属性

CAS No.13593-94-7
分子式C10H7NO3
平均分子量189.17 g/mol
単同位体質量189.04259309 g/mol
SMILESO=C(O)c1cc(=O)c2ccccc2[nH]1
InChIKeyHCZHHEIFKROPDY-UHFFFAOYSA-N
PubChem CID3845
ChEMBLCHEMBL299155
ChEBICHEBI:18344
EC No.207-751-5
DTXSIDDTXSID8075417
現地名1,4-ジヒドロ-4-オキソキノリン-2-カルボン酸

化学・物理的性質

XLogP1.3
極性表面積66.4
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
溶解度>28.4 [ug/mL] (The mean of the results at pH 7.4)
融点280 °C123 °C
Physical DescriptionYellow solid[Merck Index] Yellow needles[Alfa Aesar MSDS]
Collision Cross Section151.1 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]136.7 Ų [M+H]+ [CCS Type: DT133.9 Ų [M-H]- [CCS Type: DT137 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]149.51 Ų [M+Na-2H]- [CCS Type: DT140.99 Ų [M+H]+ [CCS Type: DTMethod: stepped-field]137.3 Ų [M-H]- [CCS Type: DT154.12 Ų [M+Na]+ [CCS Type: DT135.3 Ų [M-H]-151.2 Ų [M+Na]+136.6 Ų [M+H]+
沸点358.4±42.0 °C(Predicted)
密度1.429±0.06 g/cm3(Predicted)
貯蔵条件Sealed in dry,Room Temperature
外観・状態Solid
pKa(酸解離定数)3.49±0.20(Predicted)
色White to off-white

安全性と法規制

GHS 分類WarningH315 (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 exposureRespiratory 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.
規制情報2-Quinolinecarboxylic acid, 4-hydroxy-: Does not have an individual approval but may be used under an appropriate group standard
有害性の概要Causes anticonvulsant behavior in acute intracerebral and intraperitoneal studies of miceCauses other degenerative changes of brain and coverings in acute intracerebral studies of ratsCauses analgesia in acute intraspinal studies of rats[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See Quinoline.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.4%)Eye Irrit. 2A (100%)STOT SE 3 (100%)
TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.
健康影響Chronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
暴露経路Endogenous, Ingestion, Dermal (contact)
毒性の概要Uremic toxins such as kynurenic acid are actively transported into the kidneys via organic ion transporters (especially OAT3). Increased levels of uremic toxins can stimulate the production of reactive oxygen species. This seems to be mediated by the direct binding or inhibition by uremic toxins of the enzyme NADPH oxidase (especially NOX4 which is abundant in the kidneys and heart) (A7868). Reactive oxygen species can induce several different DNA methyltransferases (DNMTs) which are involved in the silencing of a protein known as KLOTHO. KLOTHO has been identified as having important roles in anti-aging, mineral metabolism, and vitamin D metabolism. A number of studies have indicated that KLOTHO mRNA and protein levels are reduced during acute or chronic kidney diseases in response to high local levels of reactive oxygen species (A7869).
Signs and SymptomsAs a uremic toxin, this compound can cause uremic syndrome. Uremic syndrome may affect any part of the body and can cause nausea, vomiting, loss of appetite, and weight loss. It can also cause changes in mental status, such as confusion, reduced awareness, agitation, psychosis, seizures, and coma. Abnormal bleeding, such as bleeding spontaneously or profusely from a very minor injury can also occur. Heart problems, such as an irregular heartbeat, inflammation in the sac that surrounds the heart (pericarditis), and increased pressure on the heart can be seen in patients with uremic syndrome. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
危険等級IRRITANT