Ethyl 2-Methylnicotinate - ≥98%(GC) , CAS No.1721-26-2

CAS: 1721-26-2 Cat. No.: E123040 Formula: C₉H₁₁NO₂ Molecular Weight: 165.19 Beilstein Registry Number: 118200 EC Number: 217-013-4

GRADE & PURITY ≥98%(GC)

Synonyms

AB00718 | PS-5078 | Ethyl2-methylnicotinate | Phenylaethylsenfoel | UNII-F7SS2LF4HT | J-010796 | AC-28215 | E0860 | (+)-(S)-Carvone | SCHEMBL109206 | EINECS 217-013-4 | DTXSID80169205 | FT-0613067 | Z1020694348 | HY-W010105 | A26204 | ethyl 2-methyl nicot

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AB00718 | PS-5078 | Ethyl2-methylnicotinate | Phenylaethylsenfoel | UNII-F7SS2LF4HT | J-010796 | AC-28215 | E0860 | (+)-(S)-Carvone | SCHEMBL109206 | EINECS 217-013-4 | DTXSID80169205 | FT-0613067 | Z1020694348 | HY-W010105 | A26204 | ethyl 2-methyl nicot

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504754811

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754811

Canonical Smiles

CCOC(=O)C1=C(N=CC=C1)C

IUPAC Name

ethyl 2-methylpyridine-3-carboxylate

InChIKey

TZORNSWZUZDUCU-UHFFFAOYSA-N

INCHI

1S/C9H11NO2/c1-3-12-9(11)8-5-4-6-10-7(8)2/h4-6H,3H2,1-2H3

Isomeric SMILES

CCOC(=O)C1=C(N=CC=C1)C

WGK Germany

3

Molecular Weight

165.19

Beilstein

118200

Reaxy-Rn

118200

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118200&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: Methylpyridines Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methylpyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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

Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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

Acinetobacter baumannii (41033 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.505
• Flash Point(°F): 217.4 °F
• Flash Point(°C): 102°C(215°F)
• Boil Point(°C): 125°C/20mmHg
• Molecular Weight: 165.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1721-26-2, the molecular formula is C9H11NO2, and the molecular weight is 165.19 g/mol. InChIKey TZORNSWZUZDUCU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.