4-オキソ-3,4-ジヒドロ-2H-ピリジン-1-カルボン酸TERT-ブチルエステル

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate

HCID 22495568

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 325486-45-1
標準SMILES: CC(C)(C)OC(=O)N1C=CC(=O)CC1
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
分子式: C10H15NO3
平均分子量: 197.23 g/mol
単同位体質量: 197.10519334

名称と識別子

優先名称: tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate
IUPAC: tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate
現地名: 4-オキソ-3,4-ジヒドロ-2H-ピリジン-1-カルボン酸TERT-ブチルエステル
英語名: 4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
分子式: C10H15NO3
分子量: 197.23

名称と別名

tert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylateDTXSID30626191RefChem:1099565DTXCID70576944325486-45-1tert-butyl 4-oxo-2,3-dihydropyridine-1-carboxylate4-Oxo-3,4-dihydro-2H-pyridine-1-carboxylic acid tert-butyl esterMFCD084374784-Oxo-3,4-dihydro-2H-pyridine-1-carboxylicacid tert-butyl ester1-Boc-4-oxo-2,3-dihydropyridine1-Boc-2,3-dihydropyridin-4(1H)-oneEN300-729578

名称をさらに表示

4-オキソ-3,4-ジヒドロ-2H-ピリジン-1-カルボン酸TERT-ブチルエステルtert-Butyl 4-oxo-3,4-dihydropyridine-1(2H)4-Oxo-1,2,3,4-tetrahydropyridine, N-BOC protected1-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydropyridin-4-onetert-Butyl 1,4,5,6-tetrahydro-4-oxopyridine-1-carboxylate1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-4-oxo-, 1,1-diMethylethyl ester

tert-Butyl4-oxo-3,4-dihydropyridine-1(2H)-carboxylateFT-0686117A875588SCHEMBL2600437HUBLTIMZFCYNES-UHFFFAOYSA-NTERT-BUTYL 4-OXO-1,2,3,4-TETRAHYDROPYRIDINE-1-CARBOXYLATEAKOS006289859AC-37326

データベース識別子

CAS: 325486-45-1
PubChem CID: 22495568
DTXSID: DTXSID30626191
EC Number: 803-430-4

物性

構造計算による物性

XLogP: 0.7
極性表面積: 46.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 276

物理化学的性質

融点: 53 · 53-54℃
沸点: 286.3 · 286.3±33.0 °C(Predicted)
比重(密度): 1.13 · 1.130±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): -4.15 · -4.15±0.20(Predicted)
色: white
InChI: InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
InChIKey: HUBLTIMZFCYNES-UHFFFAOYSA-N
SMILES: C1N(C(OC(C)(C)C)=O)C=CC(=O)C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (95.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 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

Hazard Classes and CategoriesEye Irrit. 2A (100%)；Aquatic Chronic 2 (95.1%)

安全データ

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2933399990
risk_code: 36-52
hazard_code: Xi
safety_code: 26
Hazard Classifications: Aquatic Chronic 2Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

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