Dimethyl 5-methylpyridine-2,3-dicarboxylate - ≥98% , CAS No.112110-16-4

CAS: 112110-16-4 Cat. No.: D302218 Molecular Weight: 209.2

GRADE & PURITY ≥98%

Synonyms

F21407 | 2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester | MKOJTLPEGLTEFM-UHFFFAOYSA-N | SCHEMBL2487068 | DTXSID10888856 | 5-methylpyridine-2,3-dicarboxylic acid diethyl ester | AKOS027393732 | dimethyl 5-methyl-2,3pyridinedicarboxylate | dim

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

F21407 | 2, 3-Pyridinedicarboxylic acid, 5-methyl-, 2, 3-dimethyl ester | MKOJTLPEGLTEFM-UHFFFAOYSA-N | SCHEMBL2487068 | DTXSID10888856 | 5-methylpyridine-2, 3-dicarboxylic acid diethyl ester | AKOS027393732 | dimethyl 5-methyl-2, 3pyridinedicarboxylate | dim

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766697
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766697
• Canonical Smiles: CC1=CC(=C(N=C1)C(=O)OC)C(=O)OC
• IUPAC Name: dimethyl 5-methylpyridine-2,3-dicarboxylate
• InChIKey: MKOJTLPEGLTEFM-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-6-4-7(9(12)14-2)8(11-5-6)10(13)15-3/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC(=C(N=C1)C(=O)OC)C(=O)OC
• Molecular Weight: 209.2
• Reaxy-Rn: 6923277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6923277&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkyl-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkyl-2-carboxypyrimidines
• Alternative Parents: Methylpyridines Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkyl-2-carboxypyrimidine - Methylpyridine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Azacycle - 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 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.
• 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

Chemical and Physical Properties

• Melt Point(°C): 45-50°C
• Molecular Weight: 209.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 254.000
• 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