3-Hydroxyisonicotinonitrile

Base Information

• Chemical Name: 3-Hydroxyisonicotinonitrile
• CAS No.: 87032-82-4
• Molecular Formula: C₆H₄N₂O
• Molecular Weight: 120.111
• Hs Code.: 2933399090
• European Community (EC) Number: 827-228-0
• DSSTox Substance ID: DTXSID80514034
• Nikkaji Number: J2.535.090A
• Wikidata: Q82374128
• Mol file: 87032-82-4.mol

Synonyms:3-Hydroxyisonicotinonitrile;87032-82-4;3-Hydroxypyridine-4-carbonitrile;4-PYRIDINECARBONITRILE, 3-HYDROXY-;SCHEMBL191406;DTXSID80514034;WHPBWFPVRFLVMZ-UHFFFAOYSA-N;MFCD13175206;AKOS005199116;AT12828;DS-4108;MB12322;CS-0311150;FT-0689994;EN300-119042;Z1255404294

Chemical Property of 3-Hydroxyisonicotinonitrile

Chemical Property:

• Melting Point: 166 °C
• Boiling Point: 393.6±27.0 °C(Predicted)
• PKA: 5.38±0.10(Predicted)
• PSA: 56.91000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 0.65888
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 120.032362755
• Heavy Atom Count: 9
• Complexity: 137

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

3-hydroxyisonicotinonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC(=C1C#N)O

Technology Process of 3-Hydroxyisonicotinonitrile

There total 6 articles about 3-Hydroxyisonicotinonitrile 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: 100.0%

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile (878194-91-3) → 3-hydroxyisonicotinonitrile (87032-82-4)

Guidance literature:

With Oxone; sodium hydrogencarbonate; In water; acetone; at 0 - 8 ℃; for 0.333333h;

DOI:10.1055/s-2007-990810

Reference yield: 99.0%

3-(2-(trimethylsilyl)ethoxy)isonicotinonitrile (945989-08-2) → 3-hydroxyisonicotinonitrile (87032-82-4)

Guidance literature:

With n-tetrabutylammonium fluoride; In tetrahydrofuran; at 20 ℃; for 1h;

Reference yield: 55.0%

5-ethoxyoxazole (15031-12-6) + acrylonitrile (107-13-1,25014-41-9) → 3-hydroxyisonicotinonitrile (87032-82-4)

Guidance literature:

for 48h; Ambient temperature;

upstream raw materials:

5-ethoxyoxazole

acrylonitrile

3-hydroxyisonicotinamide

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile

Downstream raw materials:

ethyl 3-aminofuro[2,3-c]pyridine-2-carboxylate

Refernces

• 1、 Cailly, Thomas,Lemaitre, Stephane,Fabis, Frederic,Rault, Sylvain. "Straightforward access to ethyl 3-aminofuropyridine-2-carboxylates from 1-chloro-2-cyano- or 1-hydroxy-2-cyano-substituted pyridines". . p. 3247 - 3251. Retrieved 2008/04/03.
• 2、 -. "FUSED FURAN COMPOUND". Page/Page column 132. . Retrieved 2008/06/13.