Dimethyl pyridine-3,5-dicarboxylate - ≥98% , CAS No.4591-55-3

CAS: 4591-55-3 Cat. No.: D193489 Molecular Weight: 195.17 EC Number: 224-981-1

GRADE & PURITY ≥98%

Synonyms

Dimethyl pyridine-3,5-dicarboxylate | EU-0067878 | 6-amino-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one | Dimethylpyridine-3,5-Dicarboxylate | DTXSID60196655 | HMS1608O17 | FT-0667548 | SR-01000398094-1 | 3,5-Pyridinedicarboxylic acid, dimethyl

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Dimethyl pyridine-3, 5-dicarboxylate | EU-0067878 | 6-amino-3', 6'-dihydroxyspiro[2-benzofuran-3, 9'-xanthene]-1-one | Dimethylpyridine-3, 5-Dicarboxylate | DTXSID60196655 | HMS1608O17 | FT-0667548 | SR-01000398094-1 | 3, 5-Pyridinedicarboxylic acid, dimethyl

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755271
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755271
• Canonical Smiles: COC(=O)C1=CC(=CN=C1)C(=O)OC
• IUPAC Name: dimethyl pyridine-3,5-dicarboxylate
• InChIKey: HDTNLHHNQYBOHJ-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-13-8(11)6-3-7(5-10-4-6)9(12)14-2/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=CN=C1)C(=O)OC
• Molecular Weight: 195.17
• Reaxy-Rn: 172275
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=172275&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: 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: Pyridine carboxylic acid - 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 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Boil Point(°C): 132 °C
• Melt Point(°C): 85 °C
• Molecular Weight: 195.170 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• 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