3-Methylpyridine-2-carboxylic acid - ≥98%(T) , CAS No.4021-07-2

CAS: 4021-07-2 Cat. No.: M140254 Molecular Weight: 137.14 EC Number: 626-781-3

GRADE & PURITY ≥98%(T)

Synonyms

3-methyl-pyridine-2-carboxylic acid | 3-Methylpyridine-2-carboxylic acid | NCGC00161374-01 | SCHEMBL130171 | LMHIBYREWJHKNZ-UHFFFAOYSA-N | W-204278 | CHEBI:194858 | 2-Pyridinecarboxylic acid, 3-methyl- | 3-methylpicolinic acid;3-Methylpyridine-2-carboxyli

Storage

Room temperature

Shipped In

Normal

Overview

It known as 3-methylpicolinic acid (3-MepicH), is a 3-substituted picolinic acid. The dianion formed by reacting 3-MepicH with lithium diisopropylamide (LDA) can undergo C-alkylation with 3-chlorobenzyl chloride.
It may be used as a ligand in the synthesis of the following metal complexes:[Cu(3-Mepic)2(4-pic)] where 4-pic=4-picoline and [Cu(3-Mepic)2]·2H2O; [Co(3-Mepic)3]; [Ni(3-Mepic)2(H2O)2]; bis(3-methyl-picolinato-κ2 N,O)(1,10-phenanthroline)zinc(II) tetrahydrate.

Specifications

Synonyms

3-methyl-pyridine-2-carboxylic acid | 3-Methylpyridine-2-carboxylic acid | NCGC00161374-01 | SCHEMBL130171 | LMHIBYREWJHKNZ-UHFFFAOYSA-N | W-204278 | CHEBI:194858 | 2-Pyridinecarboxylic acid, 3-methyl- | 3-methylpicolinic acid;3-Methylpyridine-2-carboxyli

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488189174
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189174
• Canonical Smiles: CC1=C(N=CC=C1)C(=O)O
• IUPAC Name: 3-methylpyridine-2-carboxylic acid
• InChIKey: LMHIBYREWJHKNZ-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2/c1-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
• Isomeric SMILES: CC1=C(N=CC=C1)C(=O)O
• WGK Germany: 3
• Molecular Weight: 137.14
• Reaxy-Rn: 114306
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Methylpyridines Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methylpyridine - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 119 °C
• Molecular Weight: 137.140 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jie Chai, Yanfei Liu, Jinglong Dong, Bin Liu, Binsheng Yang.  (2017)  Synthesis, structure, chemical and bioactivity behavior of eight chromium(III) picolinate derivatives Cr(R-pic)3.  INORGANICA CHIMICA ACTA,      [PMID:] [10.1016/j.ica.2017.05.041]