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

CAS: 1678-52-0 Cat. No.: D334735 Peso molecular: 223.23 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191048
• Sonrisas canónicas: 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
• Isómeros SMILES: CCOC(=O)C1=C(C=NC=C1)C(=O)OCC
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water (partly).
• Índice de refracción: n20D1.51
• Punto de ebullición (°C): 172° C (lit.) at 21 mmHg
• Punto de fusión (°C): 18.11° C (Predicted)
• Peso molecular: 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