Nixylic acid

Base Information

• Chemical Name: Nixylic acid
• CAS No.: 4394-05-2
• Molecular Formula: C14H14N2O2
• Molecular Weight: 242.277
• Hs Code.: 2933399090
• European Community (EC) Number: 224-517-8
• UNII: 1ZI8H16Z5I
• DSSTox Substance ID: DTXSID8045694
• Nikkaji Number: J205.774C
• Wikidata: Q27253346
• NCI Thesaurus Code: C76809
• ChEMBL ID: CHEMBL1596113
• Mol file: 4394-05-2.mol

Synonyms:Nixylic acid;4394-05-2;2-(2,3-dimethylanilino)pyridine-3-carboxylic acid;MLS000068736;UP 74;SMR000003407;1ZI8H16Z5I;DTXSID8045694;2-(2,3-Dimethyl-phenylamino)-nicotinic acid;2-[(2,3-Dimethylphenyl)amino]nicotinic acid;2-(2,3-Xylidino)nicotinic acid;UP-74;2-(2,3-dimethylanilino)nicotinic acid;2-[(2,3-dimethylphenyl)amino]pyridine-3-carboxylic acid;NCGC00026844-02;ASN 04446106;Opera_ID_159;Nixylic acid [INN:DCF];NIXYLIC ACID [INN];UNII-1ZI8H16Z5I;Oprea1_442983;cid_71827;MLS001240196;Acide nixylique [INN-French];Acido nixilico [INN-Spanish];Acidum nixylicum [INN-Latin];SCHEMBL2733856;CHEMBL1596113;DTXCID6025694;BDBM62568;HMS2234K23;HMS3371I09;EINECS 224-517-8;Tox21_110970;MFCD00866127;AKOS000661481;2-(2,3-dimethylphenylamino)nicotinic acid;CAS-4394-05-2;AB00395365-11;2-(2,3-dimethylanilino)-3-pyridinecarboxylic acid;W-106214;Q27253346;2-[(2,3-Dimethylphenyl)amino]-3-pyridinecarboxylic acid

Chemical Property of Nixylic acid

Chemical Property:

• Vapor Pressure: 3.17E-07mmHg at 25°C
• Melting Point: 248 °C
• Refractive Index: 1.645
• Boiling Point: 403.2 °C at 760 mmHg
• PKA: 1.76±0.36(Predicted)
• Flash Point: 197.7 °C
• PSA: 62.22000
• Density: 1.25 g/cm³
• LogP: 3.21320
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 242.105527694
• Heavy Atom Count: 18
• Complexity: 296

Purity/Quality:

99% ^*data from raw suppliers

2-[(2,3-Dimethylphenyl)amino]nicotinic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)NC2=C(C=CC=N2)C(=O)O)C

Technology Process of Nixylic acid

There total 2 articles about Nixylic 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: 92.0%

2-chloronicotinic acid (2942-59-8) + 2,3-Dimethylaniline (87-59-2) → 2-[(2,3-dimethylphenyl)amino]pyridine-3-carboxylic acid (4394-05-2)

Guidance literature:

With potassium carbonate; In water; at 150 ℃; for 2.5h; Green chemistry;

DOI:10.1007/s11164-012-0494-0

Reference yield:

→ 2-[(2,3-dimethylphenyl)amino]pyridine-3-carboxylic acid (4394-05-2)

Guidance literature:

2-Chlor-nicotinsaeure, 2,3-Xylidin;

upstream raw materials:

2-chloronicotinic acid

2,3-Dimethylaniline

Refernces

• 1、 Li, Zheng-Hua,Xia, Zhi-Ning,Chen, Gang. "Catalyst-free amination of 2-chloronicotinic acid in water under microwave irradiation". experimental part. p. 709 - 711. Retrieved 2012/03/09.