2,6-Diphenylisonicotinic acid

Base Information

• Chemical Name: 2,6-Diphenylisonicotinic acid
• CAS No.: 38947-57-8
• Molecular Formula: C18H13 N O2
• Molecular Weight: 275.307
• Hs Code.: 29334990
• European Community (EC) Number: 625-846-3
• DSSTox Substance ID: DTXSID80392975
• Nikkaji Number: J1.122.072J
• Wikidata: Q82191541
• ChEMBL ID: CHEMBL1354456
• Mol file: 38947-57-8.mol

Synonyms:2,6-Diphenylisonicotinic acid;38947-57-8;2,6-diphenylpyridine-4-carboxylic acid;MLS001360380;SMR001223971;26-DIPHENYLISONICOTINICACID97;2,6-Diphenylisonicotinicacid;SCHEMBL4259978;CHEMBL1354456;BDBM91229;cid_3490694;DTXSID80392975;HMS3056N16;MFCD00418438;STK664099;2,6-Diphenylisonicotinic acid, 97%;AKOS003388792;2,6-diphenyl-4-pyridinecarboxylic acid;AS-47962;4-Pyridinecarboxylic acid, 2,6-diphenyl-;2 6-DIPHENYLISONICOTINIC ACID 97;CS-0204702;F17128

Chemical Property of 2,6-Diphenylisonicotinic acid

Chemical Property:

• Vapor Pressure: 7.21E-13mmHg at 25°C
• Melting Point: 283-286 °C(lit.)
• Refractive Index: 1.631
• Boiling Point: 548.6oC at 760 mmHg
• PKA: 1.83±0.10(Predicted)
• Flash Point: 285.6oC
• PSA: 50.19000
• Density: 1.219g/cm3
• LogP: 4.11380
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.094628657
• Heavy Atom Count: 21
• Complexity: 319

Purity/Quality:

99.0% ^*data from raw suppliers

2,6-Diphenylpyridine-4-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• 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: C1=CC=C(C=C1)C2=CC(=CC(=N2)C3=CC=CC=C3)C(=O)O
• Uses: 2,6-Diphenylisonicotinic acid may be used as one of the reactants in the synthesis of 7-substituted spiro[chroman-2,4′-piperidin]-4-one derivatives and ethyl 2,6-diphenylisonicotinate (a tridentate ligand).

Technology Process of 2,6-Diphenylisonicotinic acid

There total 6 articles about 2,6-Diphenylisonicotinic 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: 70.0%

4-ethoxycarbonyl-2,6-diphenylpyridine (102078-89-7) → 2,6-diphenyl-isonicotinic acid (38947-57-8)

Guidance literature:

4-ethoxycarbonyl-2,6-diphenylpyridine; With potassium hydroxide; water; In ethanol; for 4h; Reflux;

With hydrogenchloride; In water; Cooling;

DOI:10.3390/molecules13123140

Reference yield: 50.0%

Benzoylacrylic acid (17812-07-6) + N-phenacylpyridinium bromide (16883-69-5) → 2,6-diphenyl-isonicotinic acid (38947-57-8)

Guidance literature:

With ammonium acetate; acetic anhydride; In acetic acid; at 100 ℃; for 5h;

DOI:10.1016/S0014-827X(99)00043-9

Reference yield:

4-oxo-2-phenacyl-4-phenyl-butyric acid (77953-17-4) → 2,6-diphenyl-isonicotinic acid (38947-57-8)

Guidance literature:

With ammonia; at 120 ℃; im Rohr;

upstream raw materials:

Benzoylacrylic acid

N-phenacylpyridinium bromide

4-oxo-2-phenacyl-4-phenyl-butyric acid

4-ethoxycarbonyl-2,6-diphenylpyridine

Downstream raw materials:

Ga₂(CH(SiMe₃)2)2(2,6-diphenylisonicotinate)2

N-(1,1-dioxo-1H-1λ⁶-benzo[b]thiophen-6-yl)-2,6-diphenyl-isonicotinamide

C₆₃H₇₅NO₈Rh₂

C₆₆H₆₆N₂O₈Rh₂

Refernces

• 1、 Riyadh, Sayed M.,Al-Matar, Hamad M.,Elnagdi, Mohamed H.. "Studies with β-oxoalkanonitriles: Simple novel synthesis of 3-[2,6-diaryl-4- pyridyl]-3-oxopropanenitriles". experimental part. p. 3140 - 3148. Retrieved 2009/04/07.
• 2、 Blumbergs,LaMontagne,Markovac,Moehring,Ash,Stevens. "Antimalarials. 2. 2,6-Bis(aryl)-4-pyridinemethanols.". . p. 808 - 812. Retrieved 2007/10/08.