Diethyl 3,4-pyridinedicarboxylate - ≥97% , CAS No.1678-52-0

CAS: 1678-52-0 Cat. No.: D334735 Molecular Weight: 223.23 EC Number: 624-909-2

GRADE & PURITY ≥97%

Synonyms

W17001 | DTXSID20350251 | 3,4-Pyridinedicarboxylic acid, diethyl ester | AKOS015892324 | J-010400 | Diethylpyridine-3,4-dicarboxylate | Diethyl 3,4-pyridinedicarboxylate | Cinchomeronic ester | 3,4-Pyridinedicarboxylic acid, 3,4-diethyl ester | 3,4-DIETHY

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

W17001 | DTXSID20350251 | 3, 4-Pyridinedicarboxylic acid, diethyl ester | AKOS015892324 | J-010400 | Diethylpyridine-3, 4-dicarboxylate | Diethyl 3, 4-pyridinedicarboxylate | Cinchomeronic ester | 3, 4-Pyridinedicarboxylic acid, 3, 4-diethyl ester | 3, 4-DIETHY

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191048
• Canonical Smiles: CCOC(=O)C1=C(C=NC=C1)C(=O)OCC
• IUPAC Name: diethyl pyridine-3,4-dicarboxylate
• InChIKey: SIOSRDUNOOIMCE-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO4/c1-3-15-10(13)8-5-6-12-7-9(8)11(14)16-4-2/h5-7H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(C=NC=C1)C(=O)OCC
• WGK Germany: 3
• Molecular Weight: 223.23
• Reaxy-Rn: 176934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=176934&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 Heteroaromatic compounds Carboxylic acid esters 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 - 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

• Solubility: Soluble in water (partly).
• Refractive Index: n20D1.51
• Boil Point(°C): 172° C (lit.) at 21 mmHg
• Melt Point(°C): 18.11° C (Predicted)
• Molecular Weight: 223.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 223.084 Da
• Monoisotopic Mass: 223.084 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 16
• 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