4-METHYLNICOTINIC ACID HYDROCHLORIDE

Base Information

• Chemical Name: 4-METHYLNICOTINIC ACID HYDROCHLORIDE
• CAS No.: 94015-05-1
• Molecular Formula: C7H7NO2^.HCl
• Molecular Weight: 173.599
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID90383834
• Mol file: 94015-05-1.mol

Synonyms:3-Pyridinecarboxylicacid, 4-methyl-, hydrochloride (9CI);4-Methyl-3-pyridinecarboxylic acid hydrochloride;4-Methylnicotinic acid hydrochloride;4-Methylnicotinic acid hydrochloride salt;

Chemical Property of 4-METHYLNICOTINIC ACID HYDROCHLORIDE

Chemical Property:

• Vapor Pressure: 0.000392mmHg at 25°C
• Melting Point: 241 °C
• Boiling Point: 304.1 °C at 760 mmHg
• Flash Point: 137.7 °C
• PSA: 50.19000
• Density: 1.23g/cm3
• LogP: 1.89020
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Hygroscopic
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 173.0243562
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

99% ^*data from raw suppliers

4-MethylnicotinicAcidHydrochloride ^*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=NC=C1)C(=O)O.Cl

Technology Process of 4-METHYLNICOTINIC ACID HYDROCHLORIDE

There total 3 articles about 4-METHYLNICOTINIC ACID HYDROCHLORIDE 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: 72.0%

3-(4',4'-dimethyl-4',5'-dihydro-oxazol-2'-yl)-4-methylpyridine (68981-84-0) → 4-methylpyridine-3-carboxylic acid hydrochloride (94015-05-1)

Guidance literature:

With hydrogenchloride; for 18h; Heating;

DOI:10.1002/jps.2600811012

Reference yield:

3,4-Lutidin (583-58-4) → 4-methylpyridine-3-carboxylic acid hydrochloride (94015-05-1) + 3-methylpyridine-4-carboxylic acid hydrochloride (577993-80-7)

Guidance literature:

With hydrogenchloride; potassium permanganate; Multistep reaction; 1.) water, 5 d, room temperature;

Reference yield:

3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)pyridine (68981-86-2) → 4-methylpyridine-3-carboxylic acid hydrochloride (94015-05-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.) S / 1.) THF, ether, a) -78 deg C, 1 h, b) RT, 1 h, 2.) toluene, reflux, 2 h

2: 72 percent / conc. aq. HCl / 18 h / Heating

With hydrogenchloride;

DOI:10.1002/jps.2600811012

upstream raw materials:

3,4-Lutidin

3-(4',4'-dimethyl-4',5'-dihydro-oxazol-2'-yl)-4-methylpyridine

3-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)pyridine

Downstream raw materials:

4-methyl-4'-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-nicotinanilide monohydrochloride

1-(tert-butoxycarbonyl)-4-methylpiperidine-3-carboxylic acid

1-(tert-butyl) 3-methyl 4-methylpiperidine-1,3-dicarboxylate

2,5-dihydro-2-phenylpyrazolo<3',4':5,6>thiopyrano<4,3-c>pyridin-6-ium-3-olate

Refernces

• 1、 Clarke, Kenneth,Goulding, John,Scrowston, Richard M.. "Preparation of some Thiopyranopyridine Derivatives". . p. 1501 - 1505. Retrieved 2007/10/02.