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烟酸苄酯 | 94-44-0

烟酸苄酯
Benzyl nicotinate
94-44-0
C13H11NO2
213.231943368912
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:烟酸苄酯结构式
87573476
烟酸苄酯价格
简介
烟酸苄酯是化学药品。
名称和标识符
MDL MFCD00023584
InChIKey KVYGGMBOZFWZBQ-UHFFFAOYSA-N
Inchi 1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
SMILES O=C(C1C=CC=NC=1)OCC1C=CC=CC=1
BRN 0159169
别名信息
- 中文别名 -
  • 烟酸苄酯
  • Benzyl Nicotinate 烟酸苄酯
  • 苄基烟酰胺
  • 烟酸苯基甲酯
  • 烟酸卞酯 标准品
  • 烟酸苄酯(3-吡啶甲酸苄酯)
  • 烟酸苄酯(烟酸苄酯)
  • 烟酸苄酯(又名:BENZYL NICOTINATE)
  • 烟酸苄酯,Benzyl nicotinate
  • 烟酸苄酯标准品
  • 烟酸苄酯对照品
  • 3-吡啶甲酸苄酯
  • Nicotinicacidbenzylester,certified 标准品
  • 菸酸苄酯
- 英文别名 -
  • Benzyl nicotinate
  • Benzyl pyridine-3-carboxylate~Nicotinic acid benzyl ester
  • Nicotinic acid benzyl ester
  • benzyl pyridine-3-carboxylate
  • : Benzyl nicotinate
  • Rubriment
  • Pykaryl
  • Pycaril
  • Niacin benzyl ester
  • 3-Pyridinecarboxylic acid, phenylmethyl ester
  • Benzylis nicotinas
  • Nicotinsaeurebenzylester
  • NICOTINIC ACID, BENZYL ESTER
  • Pyridin-3-carbonsaeurebenzylester
  • Phenylmethyl 3-pyridinecarboxylate
  • Estru benzylowego kwasu nikotynowego
  • Benzyl nicotinate [JAN]
  • S497LCF9C9
  • Estru benzylowego kwasu nikotynowego [Polish]
  • KVYGGMB
  • Nicotinic acid, benzyl ester (6CI, 7CI, 8CI)
  • Benzyl pyridine-3-carboxylate
  • Pyridine-3-carboxylic acid benzyl ester
  • Nicotinic Acid Benzyl Ester
物化性质
实验特性
LogP 2.43860
PSA 39.19000
Merck 6526
折射率 n20/D 1.570
沸点 177 °C/8 mmHg(lit.)
熔点 24 °C (lit.)
闪点 华氏:235.4 °F
摄氏:113 °C
FEMA 2420
颜色与性状 Powder
溶解性 未确定
密度 1,1165 g/cm3
计算特性
精确分子量 213.07900
氢键供体数量 0
氢键受体数量 3
可旋转化学键数量 4
重原子数量 16
复杂度 224
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) 2.4
互变异构体数量
表面电荷 0
拓扑分子极性表面积 39.2
国际标准相关数据
EINECS 202-332-3
海关数据
海关编码 2933399090
海关数据

中国海关编码:

2933399090

概述:

2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
N-Heterocyclic Carbene-Mediated Oxidative Electrosynthesis of Esters in a Microflow Cell
Green, Robert A.; Pletcher, Derek; Leach, Stuart G.; Brown, Richard C. D., Organic Letters, 2015, 17(13), 3290-3293

合成路线:1 步

反应条件:
参考文献:
Novel single-step esterification of aldehydes using a heterogeneous catalyst
, World Intellectual Property Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Preparation of nicotinate compounds
, China, , ,

合成路线:1 步

反应条件:
参考文献:
A rapid and facile esterification of Na-carboxylates with alkyl halides promoted by the synergy of the combined use of DMSO and an ionic liquid under ambient conditions
Dighe, Satish N.; Bhattad, Ravindra V.; Kulkarni, Raghunath R.; Jain, Kishor S.; Srinivasan, Kumar V., Synthetic Communications, 2010, 40(23), 3522-3527

合成路线:1 步

反应条件:
参考文献:
The use of a nicotinoyl group as a protective group for hydroxyl and amino functions
Ushida, Satoshi, Chemistry Letters, 1989, (1), 59-60

合成路线:1 步

反应条件:
参考文献:
Titanium superoxide - a stable recyclable heterogeneous catalyst for oxidative esterification of aldehydes with alkylarenes or alcohols using TBHP as an oxidant
Dey, Soumen; Gadakh, Sunita K.; Sudalai, A., Organic & Biomolecular Chemistry, 2015, 13(43), 10631-10640

合成路线:1 步

反应条件:
参考文献:
CeO2-catalyzed one-pot selective synthesis of esters from nitriles and alcohols
Tamura, Masazumi; Tonomura, Takuya; Shimizu, Ken-ichi; Satsuma, Atsushi, Green Chemistry, 2012, 14(4), 984-991

合成路线:1 步

反应条件:
参考文献:
Lanthanum complexes, their uses as ester synthesis catalysts, and preparation of esters by transesterification using the complexes or lanthanum alkoxides and ligands
, Japan, , ,

合成路线:1 步

反应条件:
参考文献:
Carbonylation of Aryl Chlorides with Oxygen Nucleophiles at Atmospheric Pressure. Preparation of Phenyl Esters as Acyl Transfer Agents and the Direct Preparation of Alkyl Esters and Carboxylic Acids
Watson, Donald A.; Fan, Xuexiang; Buchwald, Stephen L., Journal of Organic Chemistry, 2008, 73(18), 7096-7101

合成路线:1 步

反应条件:
参考文献:
A simple procedure for the esterification of alcohols with sodium carboxylate salts using 1-tosylimidazole (TsIm)
Soltani Rad, Mohammad Navid; Behrouz, Somayeh; Faghihi, Mohammad Ali; Khalafi-Nezhad, Ali, Tetrahedron Letters, 2008, 49(7), 1115-1120

合成路线:1 步

反应条件:
参考文献:
Carbene-catalyzed oxidative acylation promoted by an unprecedented oxidant CCl3CN
Wu, Zijun; Jiang, Di; Wang, Jian, Organic Chemistry Frontiers, 2019, 6(5), 688-693

合成路线:1 步

反应条件:
参考文献:
2-Benzyloxy-1-methylpyridinium trifluoromethanesulfonate
Dudley, Gregory B., e-EROS Encyclopedia of Reagents for Organic Synthesis, 2008, 1, 1-2

合成路线:1 步

反应条件:
参考文献:
Preparation of esters by transesterification using lanthanum nitrate and phosphines or phosphonium quaternary ammonium alkyl carbonates
, Japan, , ,

合成路线:1 步

反应条件:
参考文献:
Efficient Transesterification/Acylation Reactions Mediated by N-Heterocyclic Carbene Catalysts
Grasa, Gabriela A.; Gueveli, Tatyana; Singh, Rohit; Nolan, Steven P., Journal of Organic Chemistry, 2003, 68(7), 2812-2819

合成路线:1 步

反应条件:
参考文献:
In situ generated "lanthanum(III) nitrate alkoxide" as a highly active and nearly neutral transesterification catalyst
Hatano, Manabu; Kamiya, Sho; Ishihara, Kazuaki, Chemical Communications (Cambridge, 2012, 48(76), 9465-9467

合成路线:1 步

反应条件:
参考文献:
Lewis acids as highly efficient catalysts for the decarboxylative esterification of carboxylic acids with dialkyl dicarbonates
Goossen, L.; Doehring, A., Advanced Synthesis & Catalysis, 2003, 345(8), 943-947

合成路线:1 步

反应条件:
参考文献:
Titanium-catalyzed esterification and transesterification reactions facilitated using microwave heating
Devine, William G.; Leadbeater, Nicholas E.; Jacob, Linda A., Future Medicinal Chemistry, 2010, 2(2), 225-230

合成路线:1 步

反应条件:
参考文献:
High-speed couplings and cleavages in microwave-heated, solid-phase reactions at high temperatures
Stadler, Alexander; Kappe, C. Oliver, European Journal of Organic Chemistry, 2001, (5), 919-925

合成路线:1 步

反应条件:
参考文献:
A Method for the Reductive Scission of Heterocyclic Thioethers
Graham, Thomas H.; Liu, Wensheng; Shen, Dong-Ming, Organic Letters, 2011, 13(23), 6232-6235
专业数据库参考
PubChemId 87573476
参考资料
Reaxys RN 159169
Beilstein 159169
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