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Methyl 5-ethynylpyridine-2-carboxylate - 95%, high purity , CAS No.17880-61-4
Basic Description
Synonyms
methyl 5-ethynylpyridine-2-carboxylate | Methyl 5-ethynylpicolinate | 17880-61-4 | 2-PYRIDINECARBOXYLIC ACID, 5-ETHYNYL-, METHYL ESTER | 5-Ethynyl-2-methoxycarbonylpyridine | 5-Ethinyl-2-methoxycarbonylpyridine | Methyl5-ethynylpicolinate | SCHEMBL159424 | DTXSID50340923
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
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
Description
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.
Names and Identifiers
IUPAC Name
methyl 5-ethynylpyridine-2-carboxylate
INCHI
InChI=1S/C9H7NO2/c1-3-7-4-5-8(10-6-7)9(11)12-2/h1,4-6H,2H3
InChIKey
PGYCVRHIHIYNBF-UHFFFAOYSA-N
Smiles
COC(=O)C1=NC=C(C=C1)C#C
Isomeric SMILES
COC(=O)C1=NC=C(C=C1)C#C
Molecular Weight
161.2
Reaxy-Rn
387951
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387951&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
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 Ų
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
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