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

CAS: 17880-61-4 Cat. No.: M182202 Molecular Weight: 161.2 EC Number: 815-239-3

GRADE & PURITY ≥95%

Synonyms

SCHEMBL159424 | MFCD13189756 | 5-Ethinyl-2-methoxycarbonylpyridine | FT-0712775 | methyl 5-ethynylpyridine-2-carboxylate | Q63398613 | Methyl 5-ethynylpicolinate | 5-Ethynyl-2-methoxycarbonylpyridine | DTXSID50340923 | AB69053 | EN300-267027 | Methyl 5-et

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL159424 | MFCD13189756 | 5-Ethinyl-2-methoxycarbonylpyridine | FT-0712775 | methyl 5-ethynylpyridine-2-carboxylate | Q63398613 | Methyl 5-ethynylpicolinate | 5-Ethynyl-2-methoxycarbonylpyridine | DTXSID50340923 | AB69053 | EN300-267027 | Methyl 5-et

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

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