Ethyl isonicotinate

Base Information

• Chemical Name: Ethyl isonicotinate
• CAS No.: 1570-45-2
• Molecular Formula: C8H9NO2
• Molecular Weight: 151.165
• Hs Code.: HYSICAL AND CHEMICAL PROPERTIES PHYSICAL STATE
• European Community (EC) Number: 216-379-2
• NSC Number: 6854
• UNII: ONG7XTI4BL
• DSSTox Substance ID: DTXSID6061789
• Nikkaji Number: J27.968D
• Wikidata: Q72475605
• ChEMBL ID: CHEMBL2251613
• Mol file: 1570-45-2.mol

Synonyms:ethyl isonicotinate

Chemical Property of Ethyl isonicotinate

Chemical Property:

• Appearance/Colour: clear colorless to light brown liquid
• Vapor Pressure: 0.119mmHg at 25°C
• Melting Point: 23 °C
• Refractive Index: 1.5010
• Boiling Point: 219.5 °C at 760 mmHg
• PKA: pK1:3.45(+1) (25°C)
• Flash Point: 89 °C
• PSA: 39.19000
• Density: 1.102 g/cm³
• LogP: 1.25830
• Storage Temp.: Store below +30°C.
• Solubility.: H2O: soluble
• Water Solubility.: immiscible
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

4-PyridinecarboxylicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=NC=C1
• Uses: Ethyl isonicotinate is an organic building block, used in the synthesis of various pharmaceutical and biologically active compounds. It is also a pyridine compound that is shown to be able to trap the thrips in the corp.

Technology Process of Ethyl isonicotinate

There total 37 articles about Ethyl isonicotinate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.2%

pyridine-4-carboxylic acid (55-22-1) + ethanol (64-17-5) → isonicotinic acid ethylester (1570-45-2)

Guidance literature:

With pyrographite; In toluene; at 130 ℃; for 0.166667h; Irradiation;

Reference yield: 97.0%

ethyl isonicotinate N-oxide (14906-37-7) → isonicotinic acid ethylester (1570-45-2)

Guidance literature:

With titanium tetrachloride; tin(ll) chloride; In diethyl ether; for 0.5h; Ambient temperature;

Reference yield: 89.0%

isoniazid (54-85-3,7640-37-1) + ethanol (64-17-5) → isonicotinic acid ethylester (1570-45-2)

Guidance literature:

With ammonium cerium(IV) nitrate; at 20 ℃; for 0.25h;

DOI:10.1016/S0040-4039(99)00764-9

upstream raw materials:

pyridine

chloroformic acid ethyl ester

pyridine-4-carboxylic acid

ethanol

Downstream raw materials:

2-carbethoxy-12-(2'-cyano-4'-nitrophenyl)-naphth<2,3-b>indolizine-6,11-dione

N-(tert-Butyl)pyridine-4-carboxamide

N-(tert-Butyl)-3-iodopyridine-3-carboxamide

1,4-dibenzyl-piperidine-4-carboxylic acid ethyl ester

Refernces

• 1、 Harikishore, Amaravadhi,Leow, Min Li,Niang, Makhtar,Rajan, Sreekanth,Pasunooti, Kalyan Kumar,Preiser, Peter Rainer,Liu, Xuewei,Yoon, Ho Sup. "Adamantyl derivative as a potent inhibitor of plasmodium FK506 binding protein 35". . p. 1097 - 1101. Retrieved 2013.
• 2、 Pailer et al.. "-". . p. 513,518. Retrieved 1952.
• 3、 Jung, Sascha,Fuchs, Natalie,Johe, Patrick,Wagner, Annika,Diehl, Erika,Yuliani, Tri,Zimmer, Collin,Barthels, Fabian,Zimmermann, Robert A.,Klein, Philipp,Waigel, Waldemar,Meyr, Jessica,Opatz, Till,Tenzer, Stefan,Distler, Ute,R?der, Hans-Joachim,Kersten, Christian,Engels, Bernd,Hellmich, Ute A.,Klein, Jochen,Schirmeister, Tanja. "Fluorovinylsulfones and -Sulfonates as Potent Covalent Reversible Inhibitors of the Trypanosomal Cysteine Protease Rhodesain: Structure-Activity Relationship, Inhibition Mechanism, Metabolism, and in Vivo Studies". . p. 12322 - 12358. Retrieved 2021/09/02.
• 4、 Liu, Jie,Zhang, Guang-Yu,Zhang, Zhe,Li, Bo,Chai, Fei,Wang, Qi,Zhou, Zi-Dan,Xu, Ling-Ling,Wang, Shou-Kai,Jin, Zhen,Tang, You-Zhi. "Design, synthesis, in vitro and in vivo evaluation against MRSA and molecular docking studies of novel pleuromutilin derivatives bearing 1, 3, 4-oxadiazole linker". . . Retrieved 2021/05/17.