5-Methylnicotinic acid

Base Information

• Chemical Name: 5-Methylnicotinic acid
• CAS No.: 3222-49-9
• Molecular Formula: C7H7NO2
• Molecular Weight: 137.138
• Hs Code.: 29339900
• European Community (EC) Number: 608-720-2
• NSC Number: 82649
• DSSTox Substance ID: DTXSID60292444
• Nikkaji Number: J2.291.022A
• Wikidata: Q27073992
• Pharos Ligand ID: NT3YFBCSS9G1
• ChEMBL ID: CHEMBL247132
• Mol file: 3222-49-9.mol

Synonyms:5-Methylnicotinic acid;3222-49-9;5-methylpyridine-3-carboxylic acid;5-Methyl-nicotinic acid;5-methyl nicotinic acid;MFCD00829036;3-Pyridinecarboxylic acid, 5-methyl-;CHEMBL247132;5-METHYL-3-PYRIDINECARBOXYLIC ACID;EC 608-720-2;5-Methylnicotinicacid;5-methyinicotinic acid;5-methyl nicotinic aicd;D0ET2F;Nicotinic acid, 5-methyl-;5-METHYLNICOTIC ACID;NCIOpen2_001043;SCHEMBL185789;GTPL1592;DTXSID60292444;5-Methypyridine-3-carboxylic acid;NSC82649;AC-616;BDBM50216534;NSC 82649;NSC-82649;AKOS005256160;CS-W002700;PB12710;PS-4181;SY004561;3-METHYL-5-PYRIDINECARBOXYLIC ACID;5-Methylpyridine-3-carboxylic acid, 97%;AM20070133;FT-0601124;EN300-82869;A23288;5-Bromospiro[cyclohexane-1,3-indol]-2(1H)-one;W-202324;Q27073992;Z825019000

Chemical Property of 5-Methylnicotinic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.328Pa at 25℃
• Melting Point: 210-212 °C
• Boiling Point: 303.9 °C at 760 mmHg
• PKA: 2.27±0.10(Predicted)
• Flash Point: 137.6 °C
• PSA: 50.19000
• Density: 1.23 g/cm³
• LogP: 1.08820
• Storage Temp.: Room temperature.
• Solubility.: Sparingly soluble (0.083 g/L at 25°C).
• 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

5-Methylnicotinic acid ^*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

Useful:

• Canonical SMILES: CC1=CC(=CN=C1)C(=O)O
• Uses: 5-Methylnicotinic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Technology Process of 5-Methylnicotinic acid

There total 9 articles about 5-Methylnicotinic 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: 61.0%

1-(5-methylpyridin-3-yl)ethanone (42972-46-3) → 5-methylnicotinic acid (3222-49-9)

Guidance literature:

With sodium hydroxide; bromine; In water; Ambient temperature;

DOI:10.1016/0008-6215(80)90003-8

Reference yield: 59.4%

3,5-Lutidine (591-22-0) → 5-methylnicotinic acid (3222-49-9)

Guidance literature:

With potassium permanganate; In water; at 25 - 45 ℃; for 20h;

Reference yield: 46.0%

→ 5-methylnicotinic acid (3222-49-9)

Guidance literature:

upstream raw materials:

3-methylquinoline

3-methyl-5-pentyl-pyridine

3,5-Lutidine

1-(5-methylpyridin-3-yl)ethanone

Downstream raw materials:

5-methylnicotinic acid methyl ester

5-methyl-nicotinic acid chloride

tert-butyl N-(5-methylpyridin-3-yl)carbamate

5-methyl-2-pyridinecarboxamide

Refernces

• 1、 -. "(3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS BETA-SECRETASE INHIBITORS FOR TREATING". Page/Page column 89. . Retrieved 2009/05/29.
• 2、 -. "A process for the preparation of 4-[2-(aryl or heterocyclo)-1H-imidazol-1-yl]benzenesulfonamides". Page 72. . Retrieved 2010/01/31.