CAS 75130-24-4 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-cyanoethyl) 5-methyl ester (HCID 10916009)

基本情報

CAS: 75130-24-4
標準SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVYKGJCGTZQNJL-UHFFFAOYSA-N
分子式: C19H19N3O6
平均分子量: 385.4 g/mol
単同位体質量: 385.12738533

名称と識別子

優先名称: 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-cyanoethyl) 5-methyl ester
IUPAC: 5-O-(2-cyanoethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
英語名: 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-(2-Cyanoethyl) 5-Methyl Ester
分子式: C19H19N3O6
分子量: 385.37

名称と別名

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-cyanoethyl) 5-methyl ester3-(2-Cyanoethyl) 5-methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylateRefChem:487115616-188-875130-24-41,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLIC ACID 3-(2-CYANOETHYL) 5-METHYL ESTER5-O-(2-Cyanoethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-(2-Cyanoethyl) 5-Methyl EPVYKGJCGTZQNJL-UHFFFAOYSA-NBarnidipine intermediateYV5RSR5LXV2-Cyanoethyl 5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

名称をさらに表示

WATA-005Lercanidipine Impurity 303-(2-cyanoethyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-cyanoethyl) 5-methylester

物性

構造計算による物性

XLogP: 2.2
極性表面積: 134 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 7
重原子数: 28
形式電荷: 0
複雑度: 770

物理化学的性質

融点: 128 · 128-131°C
沸点: 573 · 573.0±50.0 °C(Predicted)
比重(密度): 1.29 · 1.290±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO（微量）、酢酸エチル（微量）
外見: 個体
酸解離定数(Pka): 2.6 · 2.60±0.70(Predicted)
色: ライトイエロー
InChI: InChI=1S/C19H19N3O6/c1-11-15(18(23)27-3)17(13-6-4-7-14(10-13)22(25)26)16(12(2)21-11)19(24)28-9-5-8-20/h4,6-7,10,17,21H,5,9H2,1-3H3
InChIKey: PVYKGJCGTZQNJL-UHFFFAOYSA-N
SMILES: C1(C)NC(C)=C(C(OC)=O)C(C2=CC=CC([N+]([O-])=O)=C2)C=1C(OCCC#N)=O

化学的性質

化学的特性1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-(2-Cyanoethyl) 5-Methyl Ester is White Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P319, P337+P317, 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

Regulatory InformationStatus: Active Update: 11-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17596

Hazard Classes and CategoriesEye Irrit. 2 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H319

化学と産業

応用分野

使用1,4-Dihydropyridine derivative is used in the prevention and therapy of atherosclerotic degradation of arterial walls

上流・下流製品情報

下流製品

1,4-ジヒドロ-2,6-ジメチル-4-(3-ニトロフェニル)ピリジン-3,5-ジカルボン酸5-メチル

サプライヤー31 社

济南百隆化学有限公司[email protected] · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

山东艾莎科技有限公司15092135101 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

化合物ノート

読み込み中…

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(2-cyanoethyl) 5-methyl ester