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Diethyl 5-methylpyridine-2，3-dicarboxylate - ≥98%, high purity , CAS No.105151-48-2
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyridines and derivatives
Subclass
Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes
Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
Direct Parent
5-alkyl-2-carboxypyrimidines
Alternative Parents
Methylpyridines Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
5-alkyl-2-carboxypyrimidine - Methylpyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as 5-alkyl-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkyl group at the 5-position of the pyridine ring.
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.
Names and Identifiers
IUPAC Name
diethyl 5-methylpyridine-2,3-dicarboxylate
INCHI
InChI=1S/C12H15NO4/c1-4-16-11(14)9-6-8(3)7-13-10(9)12(15)17-5-2/h6-7H,4-5H2,1-3H3
InChIKey
KIDQHBXPNBCITQ-UHFFFAOYSA-N
Smiles
CCOC(=O)C1=C(N=CC(=C1)C)C(=O)OCC
Isomeric SMILES
CCOC(=O)C1=C(N=CC(=C1)C)C(=O)OCC
Alternate CAS
105151-48-2
PubChem CID
11806659
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
237.250 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
237.1 Da
Monoisotopic Mass
237.1 Da
Topological Polar Surface Area
65.500 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
280.000
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
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