Methyl nicotinate - ≥99% , CAS No.93-60-7

CAS: 93-60-7 Cat. No.: M120395 Molecular Weight: 137.14 Beilstein Registry Number: 113951 EC Number: 202-261-8

GRADE & PURITY ≥99%

Synonyms

METHYL NICOTINATE;METHYL 3-PYRIDINECARBOXYLATE | Nicotinic acid, methyl ester | BRN 0113951 | Q-201381 | CHEBI:134761 | Methyl ester of pyridine-3-carboxylic acid | methyl pyridine-3-carboxylate | methylpyridine-3-carboxylate | UNII-7B1AVU9DJN | FT-064516

Storage

Room temperature

Shipped In

Normal

Overview

Application：

Used as a rubefacient, topical vasodilator used to test the efficacy of skin protection compounds (i.e. products designed to provide barriers to chemical warfare agents) and used as a flavoring agent. It is a useful synthetic intermediate. It can be used to prepare biarylcarboxamide inhibitors of phosphodiesterase IV and tumor necrosis factor-α in treatment of rheumatoid arthritis.

Specifications

Synonyms

METHYL NICOTINATE;METHYL 3-PYRIDINECARBOXYLATE | Nicotinic acid, methyl ester | BRN 0113951 | Q-201381 | CHEBI:134761 | Methyl ester of pyridine-3-carboxylic acid | methyl pyridine-3-carboxylate | methylpyridine-3-carboxylate | UNII-7B1AVU9DJN | FT-064516

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751260
• Canonical Smiles: COC(=O)C1=CN=CC=C1
• IUPAC Name: methyl pyridine-3-carboxylate
• InChIKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
• Isomeric SMILES: COC(=O)C1=CN=CC=C1
• WGK Germany: 3
• RTECS: QT1925000
• Molecular Weight: 137.14
• Beilstein: 113951
• Reaxy-Rn: 113951
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=113951&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 Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Heteroaromatic compound - Methyl ester - 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(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Homo sapiens (32628 Activities)

Explore this target

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

Skin (286 Activities)

Explore this target

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)

Discover Target: RUNX1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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 at 20°C 48 g/L. Soluble in alcohol, chloroform and ethyl acetate. Solubility in methanol (almost transparency).
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 95°C(203°F)
• Boil Point(°C): 208-210°C
• Melt Point(°C): 41°C
• Molecular Weight: 137.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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