1-メチル-6-オキソ-1,6-ジヒドロピリジン-3-カルボン酸

N(1)-methyl-2-pyridone-5-carboxylic acid

HCID 592704

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3719-45-7
標準SMILES: Cn1cc(C(=O)O)ccc1=O
InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259309

名称と識別子

優先名称: N(1)-methyl-2-pyridone-5-carboxylic acid
IUPAC: 1-methyl-6-oxopyridine-3-carboxylic acid
現地名: 1-メチル-6-オキソ-1,6-ジヒドロピリジン-3-カルボン酸
英語名: 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
分子式: C7H7NO3
分子量: 153.14

名称と別名

3719-45-7NMPCAN(1)-Methyl-2-pyridone-5-carboxylic acidDTXSID80190675RefChem:160622DTXCID201131661-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acidNUDIFLORIC ACID1-methyl-6-oxopyridine-3-carboxylic acidMFCD000310021-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid1,2-DIHYDRO-1-METHYL-2-OXOPYRIDINE-5-CARBOXYLIC ACID

名称をさらに表示

1-メチル-6-オキソ-1,6-ジヒドロピリジン-3-カルボン酸1,6-ジヒドロ-1-メチル-6-オキソ-3-ピリジンカルボン酸1,2-dihydro-1-Methyl-2-ox...6-keto-1-methyl-nicotinic acid1-Methyl-6-pyridone-3-carboxylic acid1-Methylpyridin-2-one-5-carboxylic Acid1-methyl-6-oxo-3-pyridinecarboxylic acid1-methyl-6-oxo-pyridine-3-carboxylic acid

3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-1-methyl-6-oxohydropyridine-3-carboxylic acid1,6-DIHYDRO-1-METHYL-6-OXO-3-PYRIDINECARBOXYLIC ACID1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic Acid; Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic Acid; 1-Methyl-6-pyridone-3-carboxylic Acid; 1-Methylpyridin-2-one-5-carboxylic AcidSCHEMBL4801371-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacidorb1220593orb1300291

データベース識別子

CAS: 3719-45-7
PubChem CID: 592704
DTXSID: DTXSID80190675
EC Number: 621-791-4
Nikkaji: J2.822.152E

物性

構造計算による物性

XLogP: -0.4
極性表面積: 57.6 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: 11
形式電荷: 0
複雑度: 265

物理化学的性質

融点: 240 · 240-245°C
沸点: 329.6 · 329.6±35.0 °C(Predicted)
比重(密度): 1.381 · 1.381±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: ジクロロメタン、メタノール
外見: 個体
酸解離定数(Pka): 3.85 · 3.85±0.50(Predicted)
色: 白い
InChI: InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N
SMILES: C1N(C)C(=O)C=CC=1C(O)=O

化学的性質

化学的特性White Solid

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 (100%): 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 42 reports by companies from 4 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.