1,4-ジヒドロ-7-メチル-4-オキソ-1,8-ナフチリジン-3-カルボン酸エチル

Ethyl 7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

HCID 5373687

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13250-96-9
標準SMILES: CCOC(=O)c1c[nH]c2nc(C)ccc2c1=O
InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N
分子式: C12H12N2O3
平均分子量: 232.23 g/mol
単同位体質量: 232.08479224

名称と識別子

優先名称: Ethyl 7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
IUPAC: ethyl 7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylate
現地名: 1,4-ジヒドロ-7-メチル-4-オキソ-1,8-ナフチリジン-3-カルボン酸エチル
英語名: ethyl 7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
分子式: C12H12N2O3
分子量: 232.24

名称と別名

35482-56-5Ethyl 7-methyl-4-oxo-1,8-naphthyridine-3-carboxylateEINECS 252-589-0RefChem:596032252-589-013250-96-9Ethyl 4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxylateethyl 7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylateethyl 7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylateEINECS 236-234-7MFCD002347971,8-Naphthyridine-3-carboxylic acid, 4-hydroxy-7-methyl-, ethyl ester

名称をさらに表示

1,4-ジヒドロ-7-メチル-4-オキソ-1,8-ナフチリジン-3-カルボン酸エチルエチル 7-メチル-4-オキソ-1,4-ジヒドロ-1,8-ナフチリジン-3-カルボキシラート1,4-Dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid ethyl ester7-Methyl-4-oxo-1,4-dihydro-[1,8]naphthyridine-3-carboxylic acid ethyl ester1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID,1,4-DIHYDRO-7-METHYL-4-OXO-,ETHYL ESTER

Nalidixic Acid EP Impurity BMLS000673271CHEMBL372420MFCD07798721SMR000314512Ethyl 4-hydroxy-7-methyl[1,8]naphthyridine-3-carboxylate7-methyl-4-oxo-1H-1,8-naphthyridine-3-carboxylic acid ethyl esterethyl 1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

データベース識別子

CAS: 13250-96-9、35482-56-5
PubChem CID: 5373687
DTXSID: DTXSID00927708
ChEMBL: CHEMBL372420
EC Number: 236-234-7、252-589-0
Nikkaji: J213.778J、J260.632A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 68.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 365

物理化学的性質

融点: 274 · 274-277 °C
沸点: 468.9 · 468.9±45.0 °C(Predicted)
比重(密度): 1.3 · 1.30±0.1 g/cm3(Predicted)
酸解離定数(Pka): 1.55 · 1.55±0.40(Predicted)

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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.