5-Oct-1-ynylnicotinic acid

Base Information

Chemical Name:5-Oct-1-ynylnicotinic acid
CAS No.:845266-29-7
Molecular Formula:C₁₄H₁₇NO₂
Molecular Weight:231.294
Hs Code.:
DSSTox Substance ID:DTXSID80384931
Wikidata:Q82177398
Mol file:845266-29-7.mol

Synonyms:5-oct-1-ynylnicotinic acid;845266-29-7;5-oct-1-ynylpyridine-3-carboxylic acid;3-Pyridinecarboxylicacid, 5-(1-octyn-1-yl)-;Maybridge1_004922;HMS555H16;5-(oct-1-ynyl)nicotinic acid;SCHEMBL17079717;DTXSID80384931;CCG-56514;FT-0768757;J-517891;SR-01000645465-1

Suppliers and Price of 5-Oct-1-ynylnicotinic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
5-OCT-1-YNYLNICOTINIC ACID 95.00%
50G
$ 3347.19

Total 1 raw suppliers

Chemical Property of 5-Oct-1-ynylnicotinic acid

Chemical Property:

Vapor Pressure:2.01E-07mmHg at 25°C
Melting Point:120 °C
Refractive Index:1.545
Boiling Point:409°C at 760 mmHg
Flash Point:201.2°C
PSA：50.19000
Density:1.11g/cm³
LogP:3.10170
XLogP3:3.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:231.125928785
Heavy Atom Count:17
Complexity:300

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

5-OCT-1-YNYLNICOTINIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCCCC#CC1=CC(=CN=C1)C(=O)O

Technology Process of 5-Oct-1-ynylnicotinic acid

There total 2 articles about 5-Oct-1-ynylnicotinic acid 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: 73.0%

: ethyl 5-oct-1-ynylpyridine-3-carboxylate

: 845266-29-7
5-(oct-1-yn-1-yl)nicotinic acid

Guidance literature:: With lithium hydroxide monohydrate; In 1,4-dioxane; water; at 20 ℃;
DOI:10.1016/j.ejmech.2018.08.086

Reference yield:

: 20986-40-7
ethyl 5-bromo-3-pyridinecarboxylate

: 629-05-0
n-octyne

: 845266-29-7
5-(oct-1-yn-1-yl)nicotinic acid

Guidance literature:: Multi-step reaction with 2 steps

1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide / N,N-dimethyl-formamide; diethylamine / 0.25 h / 50 °C / Inert atmosphere

2: lithium hydroxide monohydrate / water; 1,4-dioxane / 20 °C

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; lithium hydroxide monohydrate; In 1,4-dioxane; water; diethylamine; N,N-dimethyl-formamide; 1: |Sonogashira Cross-Coupling;
DOI:10.1016/j.ejmech.2018.08.086