3-Methylisonicotinic acid

Base Information

• Chemical Name: 3-Methylisonicotinic acid
• CAS No.: 4021-12-9
• Molecular Formula: C7H7NO2
• Molecular Weight: 137.138
• Hs Code.: 2933399090
• European Community (EC) Number: 676-206-5
• DSSTox Substance ID: DTXSID80960633
• Nikkaji Number: J1.062.436C
• Mol file: 4021-12-9.mol

Synonyms:3-methylisonicotinic acid;4021-12-9;3-Methyl-4-pyridinecarboxylic acid;3-Methyl-isonicotinic acid;3-methylpyridine-4-carboxylic acid;3-METHYL ISONICOTINIC ACID;3-methyl-4-pyridinylcarboxic acid;MFCD00128870;40211-20-9;4-PYRIDINECARBOXYLIC ACID, 3-METHYL-;3-methylisonicotinicacid;methyl isonicotinic acid;SCHEMBL115797;DTXSID80960633;BCP06101;STK318025;AKOS000303076;CS-W004445;PB12103;SB19898;2-Benzothiazolamine, 7-bromo-4-fluoro-;NCGC00329951-01;AC-24621;AS-11274;SY013083;AM20051159;BB 0237404;FT-0646820;EN300-77396;3-methyl-4-pyridinecarboxylic acid, AldrichCPR;AB00443362-03;J-512910

Chemical Property of 3-Methylisonicotinic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 235oC
• Refractive Index: 1.561
• Boiling Point: 388.569 °C at 760 mmHg
• PKA: 0.82±0.25(Predicted)
• Flash Point: 188.8 °C
• PSA: 50.19000
• Density: 1.23 g/cm³
• LogP: 1.08820
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 137.047678466
• Heavy Atom Count: 10
• Complexity: 136

Purity/Quality:

99%, ^*data from raw suppliers

3-MethylIsonicotinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CN=C1)C(=O)O
• Uses: 3-Methyl-4-pyridinecarboxylic acid can be used in the preparation of 4,5-dihydro-1H-pyrazole derivatives as cholesterol 24 hydroxylase inhibitors for prevention and/or treatment of neurodegenerative disease. An Isonicotinic Acid (I821760) derivative. Used in the preparation of 4,5-dihydro-1H-pyrazole derivatives as cholesterol 24 hydroxylase inhibitors for prevention and/or treatment of neurodegenerative disease.

Technology Process of 3-Methylisonicotinic acid

There total 7 articles about 3-Methylisonicotinic 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: 97.0%

3,N-dimethylisonicotinanilide (88329-56-0) → 3-methyl-isonicotinic acid (4021-12-9)

Guidance literature:

With hydrogenchloride; for 10h; Heating;

Reference yield: 47.0%

3,4-Lutidin (583-58-4) → 3-methyl-isonicotinic acid (4021-12-9)

Guidance literature:

With selenium(IV) oxide; In diphenylether; at 150 - 180 ℃; for 2h;

DOI:10.1021/jm201512x

Reference yield: 22.0%

3,4-Lutidin (583-58-4) → 3-methyl-isonicotinic acid (4021-12-9) + 3-methylpyridine-4-carboxaldehyde (74663-96-0)

Guidance literature:

With selenium(IV) oxide; In water; for 20h; Yield given; Heating;

DOI:10.1080/00304949909355682

upstream raw materials:

3-methyl-4-cyanopyridine

3,4-Lutidin

3,N-dimethylisonicotinanilide

4-chloro-3-methylpyridine

Downstream raw materials:

3-methylpyridine-4-carboxylic acid hydrochloride

C₁₇H₁₇N₅O₂

4-[3-(3-chloro-4-isopropoxy-phenyl)-[1,2,4]oxadiazol-5-yl]-3-methyl-pyridine

4-(azetidine-1-carbonyl)-1-methyl-N-(6-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide

Refernces

• 1、 Steinhauer, Tamara N.,Girreser, Ulrich,Meier, Christopher,Cushman, Mark,Clement, Bernd. "One-Step Synthetic Access to Isosteric and Potent Anticancer Nitrogen Heterocycles with the Benzo[c]phenanthridine Scaffold". supporting information. p. 8301 - 8308. Retrieved 2016/06/13.
• 2、 Yaremenko, Anatoliy G.,Volochnyuk, Dmitriy M.,Shelyakin, Vyacheslav V.,Grygorenko, Oleksandr O.. "Tetrahydropyrido[d]pyridazinones - Promising scaffolds for drug discovery". . p. 6799 - 6803. Retrieved 2013/07/26.