2,6-ジメチル-1,4-ジヒドロ-3,5-ピリジンジカルボン酸ジエチル

Hantzsch ester

HCID 70849CAS 1149-23-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1
InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
分子式: C13H19NO4
平均分子量: 253.29 g/mol
単同位体質量: 253.13140809

名称と識別子

優先名称: Hantzsch ester
IUPAC: diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
現地名: 2,6-ジメチル-1,4-ジヒドロ-3,5-ピリジンジカルボン酸ジエチル
英語名: Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
分子式: C13H19NO4
分子量: 253.29

名称と別名

1149-23-1Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylateEtidinHantzsch esterDiethoneHantzsch's dihydropyridine3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, diethyl esterdiludinGWN6123BUG2,6-Dimethyl-3,5-diethoxycarbonyl-1,4-dihydropyridineDTXSID801508952,6-dimethyl-3,5-dicarbethoxy-1,4-dihydropyridine

名称をさらに表示

Hantzschジヒドロピリジンハンチュジヒドロピリジンハンチュエステルジエトン2,6-ジメチル-1,4-ジヒドロピリジン-3,5-ビス(カルボン酸エチル)ハンツのジヒドロピリジン1,4-ジヒドロ-2,6-ジメチルピリジン-3,5-ジカルボン酸ジエチルエチジンハンツエステル2,6-ジメチル-1,4-ジヒドロピリジン-3,5-ジカルボン酸ジエチル1,4-ジヒドロ-2,6-ジメチル-3,5-ピリジンジカルボン酸ジエチル2,6-ジメチル-1,4-ジヒドロ-3,5-ピリジンジカルボン酸ジエチルジルジンHantzschエステル3,5-ジエチル 2,6-ジメチル-1,4-ジヒドロピリジン-3,5-ジカルボキシラート1,4-ジヒドロ-2,6-ジメチルピリジン-3,5-ビス(カルボン酸エチル)hantzschesterhantzsch esters1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLIC ACID DIETHYL ESTER1,4-dihydro-2,6-dimethyLhantzsch’sdihydropyridine

ethidinDM-DEOC-DHPRefChem:139231DTXCID4073386DiludineEthidinediethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylateMFCD00005951

データベース識別子

CAS: 1149-23-1
PubChem CID: 70849
DTXSID: DTXSID80150895
ChEMBL: CHEMBL1521734、CHEMBL3194512
UNII: GWN6123BUG
EC Number: 214-561-6
Nikkaji: J140.363J

物性

構造計算による物性

XLogP: 1.8
極性表面積: 64.6 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: 6
重原子数: 18
形式電荷: 0
複雑度: 383

物理化学的性質

融点: 178 · 178-183 °C(lit.)
沸点: 351.8 · 351.8±42.0 °C(Predicted)
比重(密度): 1.104 · 1.104±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 有機溶剤に可溶。
酸解離定数(Pka): 3.5 · 3.50±0.70(Predicted)
外見: 個体
色: 黄色
InChI: InChI=1S/C13H19NO4/c1-5-17-12(15)10-7-11(13(16)18-6-2)9(4)14-8(10)3/h14H,5-7H2,1-4H3
InChIKey: LJXTYJXBORAIHX-UHFFFAOYSA-N
SMILES: C1(C)NC(C)=C(C(OCC)=O)CC=1C(OCC)=O
CAS データベース: 1149 · 1149-23-1(CAS DataBase Reference)

化学的性質

化学的特性Light green 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 (97.8%): 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 46 reports by companies from 6 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 2
rtecs: US7970100
毒性: LD50 oral in dog: > 12gm/kg
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26

化学と産業

応用分野

用途有機合成原料。

使用Diethyl 1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate is a hydrogen source in conjugate reduction and organocatalytic reductive amination. It is used as a hydrogen source in organocatalytic reductive amination and conjugate reduction.