Ethyl nicotinate - ≥99% , CAS No.614-18-6

CAS: 614-18-6 Cat. No.: E104496 Molecular Weight: 151.16 Beilstein Registry Number: 122937 EC Number: 210-370-7

GRADE & PURITY ≥99%

Synonyms

ETHYL NICOTINATE [WHO-DD] | Nicotinic acid ethyl ester pound>>3-carboethoxypyridine pound>>Ethyl 3-pyridinecarboxylate pound>>3-Picolinic acid ethyl ester | Nicotinic acid, ethyl ester | FT-0645165 | CHEBI:192166 | Ethyl nicotinate, 99% | Nikethan | Tox21

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Ethyl nicotinate is used for skin-conditioning cosmetics. It is principally used in medicine as a local vasodilator at a concentration of 1 to 2 % in creams, ointments and pomades. It is utilized for the treatment sprains, wrenches, muscular pains and tendonitis.

Specifications

Synonyms

ETHYL NICOTINATE [WHO-DD] | Nicotinic acid ethyl ester pound>>3-carboethoxypyridine pound>>Ethyl 3-pyridinecarboxylate pound>>3-Picolinic acid ethyl ester | Nicotinic acid, ethyl ester | FT-0645165 | CHEBI:192166 | Ethyl nicotinate, 99% | Nikethan | Tox21

Specifications & Purity

≥99%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN=CC=C1
• IUPAC Name: ethyl pyridine-3-carboxylate
• InChIKey: XBLVHTDFJBKJLG-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN=CC=C1
• WGK Germany: 3
• Molecular Weight: 151.16
• Beilstein: 122937
• Reaxy-Rn: 122937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=122937&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: 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 - 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)

Thrips tabaci (33 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (50 mg/ml at 20 °C).Miscible with water.
• Sensitivity: Air and Light Sensitive
• Freezing Point(°C): 9 °C
• Refractive Index: 1.504
• Flash Point(°F): 199.4 °F
• Flash Point(°C): 93 °C
• Boil Point(°C): 223-224°C
• Melt Point(°C): 8-10°C
• Molecular Weight: 151.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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