Dimethyl 2,6-pyridinedicarboxylate - ≥98% , CAS No.5453-67-8

CAS: 5453-67-8 Cat. No.: D107905 Peso molecular: 195.17 Beilstein Registry Number: 22154 Número EC: 226-697-3

GRADE & PURITY ≥98%

Synonyms

Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1) | AM1069 | Dipicolinic Acid Dimethyl Ester | SR-01000394135 | STK720127 | UNII-YA2DJW5CFY | DTXSID40202940 | 2,6-Pyridinedicarboxylic acid, 2,6-dimethyl ester | InChI=1/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6

Storage

Room temperature

Shipped In

Normal

Descripción general

The standard molar enthalpy of formation for dimethyl 2,6-pyridinedicarboxylate has been calculated from the standard molar enthalpy of combustion, which was measured by a static bomb calorimeter.
It may be used in the synthesis of: . ditopic macrocycle having two xylyl rings linked by diethylene glycol and 2,6-pyridinediamide spacers, which acts as host molecule capable of forming complexes with diphenylurea derivatives . N,N′-bis(2-aminoethyl)dipicoloinic acid diamide Schiff base . 1,1′-(2,6-bispyridyl)bis-3-(9-ethylcarbazole-3-yl)-1,3-propanedione

Specifications

Sinónimos

Phenol, 2, 4-bis(1, 1-dimethylethyl)-, phosphite (3:1) | AM1069 | Dipicolinic Acid Dimethyl Ester | SR-01000394135 | STK720127 | UNII-YA2DJW5CFY | DTXSID40202940 | 2, 6-Pyridinedicarboxylic acid, 2, 6-dimethyl ester | InChI=1/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504755383
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755383
• Sonrisas canónicas: COC(=O)C1=NC(=CC=C1)C(=O)OC
• IUPAC Name: dimethyl pyridine-2,6-dicarboxylate
• InChIKey: SNQQJEJPJMXYTR-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3
• Isómeros SMILES: COC(=O)C1=NC(=CC=C1)C(=O)OC
• WGK Alemania: 3
• Peso molecular: 195.17
• Beilstein: 22154
• Reaxy-Rn: 11952
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11952&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

Objetivos asociados (no humanos)

dapA Dihydrodipicolinate synthase (65 Activities)

Discover Target: dapA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water(14 g/L) (25°C). Soluble in chloroform.
• Punto de fusión (°C): 121-125°C
• Peso molecular: 195.170 g/mol
• XLogP3: 1.200
• 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