基本情報
- CAS
769-49-3- 標準SMILES
Cn1ccc(=O)c(C(N)=O)c1- InChIKey
KTLRWTOPTKGYQY-UHFFFAOYSA-N- 分子式
- C7H8N2O2
- 平均分子量
- 152.15 g/mol
- 単同位体質量
- 152.0585775
概要
N-methyl-4-pyridone-3-carboxamide is a member of the class of 4-pyridones that is 4-pyridone substituted with a carboxamide group at C-3 and a methyl group at N-1. It has a role as a mouse metabolite. It is a member of 4-pyridones, a member of methylpyridines and a pyridinecarboxamide.
名称と識別子
- 優先名称
- 1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide
- IUPAC
- 1-methyl-4-oxopyridine-3-carboxamide
- 現地名
- 1,4-ジヒドロ-1-メチル-4-オキソ-3-ピリジンカルボキサミド
- 英語名
- 1-methyl-4-oxo-pyridine-3-carboxamide
- 分子式
- C7H8N2O2
- 分子量
- 152.15
名称と別名
769-49-31,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide1-Methyl-4-pyridone-3-carboximideN1-Methyl-4-pyridone-3-carboxamideN1-Methyl-4-pyridone-5-carboxamide1-Methyl-4-pyridone-5-carboxamide3-Pyridinecarboxamide, 1,4-dihydro-1-methyl-4-oxo-1-Methyl-4-pyridone-3-carboxamideN'-Methyl-4-pyridone-5-carboxamideVE4S15CI8D1-Methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide
名称をさらに表示
1,4-ジヒドロ-1-メチル-4-オキソ-3-ピリジンカルボキサミド1-メチル-3-カルバモイル-4-ピリドン1-メチル-4-オキソ-1,4-ジヒドロピリジン-3-カルボキサミドN-Methyl-4-pyridone-5-carboxamide1-methyl-4-oxo-pyridine-3-carboxamide1,4-Dihydro-1-methyl-4-oxonicotinamideN-Methyl-4-pyridone-5-carboxamide1-Methyl-4-oxo-1,4-dihydro-pyridine-3-carboxylic acid amide
5-Aminocarbonyl-1-methyl-4(1H)-pyridone3-(Aminocarbonyl)-1-methyl-4(1H)-pyridoneDTXSID80227697NICOTINAMIDE, 1,4-DIHYDRO-1-METHYL-4-OXO-RefChem:416775DTXCID30150188845-640-9n-methyl-4-pyridone-3-carboxamide
物性
構造計算による物性
- XLogP
- -0.1
- 極性表面積
- 63.4 Ų
- 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
- 11
- 形式電荷
- 0
- 複雑度
- 266
実験および物理化学的性質
Physical DescriptionSolid
物理化学的性質
- 融点
- 179 · 179-181 °C
- 沸点
- 350.6 · 350.6±42.0 °C(Predicted)
- 比重(密度)
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- Ethanol: Slightly soluble,PBS (pH 7.2): 5 mg/ml
- 外見
- A solid
- 酸解離定数(Pka)
- 13.14 · 13.14±0.20(Predicted)
- 色
- White to off-white
- InChI
- InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)
- InChIKey
- KTLRWTOPTKGYQY-UHFFFAOYSA-N
- SMILES
- C1N(C)C=CC(=O)C=1C(N)=O
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.
Health EffectsChronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Exposure RoutesEndogenous, Ingestion, Dermal (contact)
Toxicity Summary
Uremic toxins such as N-methyl-4-pyridone-3-carboxamide 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).
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.
Cellular LocationsCytoplasm
Metabolite PathwaysNicotinate and nicotinamide metabolism
用途と製造
UsesNaturally produced by the body (endogenous).
応用分野
使用1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide, has been shown to be one of the potential novel biomarkers of peroxisome proliferation in the rat.
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