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

CAS: 4591-55-3 Cat. No.: D193489 Peso molecular: 195.17 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504755271
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755271
• Sonrisas canónicas: 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
• Isómeros SMILES: COC(=O)C1=CC(=CN=C1)C(=O)OC
• Peso molecular: 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
    • 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 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
• 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

• Sensibilidad: Moisture sensitive.
• Punto de ebullición (°C): 132 °C
• Punto de fusión (°C): 85 °C
• Peso molecular: 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