Name: Methyl 5-ethynylpyridine-2-carboxylate - ≥95% , CAS No.17880-61-4
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Taxonomic Classification

Taxonomy Tree

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	Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Acetylides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridine carboxylic acid - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Acetylide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	161.160 g/mol
XLogP3	1.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	161.048 Da
Monoisotopic Mass	161.048 Da
Topological Polar Surface Area	39.200 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	216.000
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	COC(=O)C1=NC=C(C=C1)C#C
IUPAC Name	methyl 5-ethynylpyridine-2-carboxylate
InChIKey	PGYCVRHIHIYNBF-UHFFFAOYSA-N
INCHI	1S/C9H7NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h1,4-6H,2H3
Isómeros SMILES	COC(=O)C1=NC=C(C=C1)C#C
Peso molecular	161.2
Reaxy-Rn	387951
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387951&ln=

Methyl 5-ethynylpyridine-2-carboxylate - ≥95% , CAS No.17880-61-4

Specifications