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

CAS: 93-60-7 Cat. No.: M120395 Peso molecular: 137.14 Beilstein Registry Number: 113951 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504751260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751260
• Sonrisas canónicas: 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
• Isómeros SMILES: COC(=O)C1=CN=CC=C1
• WGK Alemania: 3
• RTECS: QT1925000
• Peso molecular: 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
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

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Homo sapiens (32628 Activities)

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Skin (286 Activities)

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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

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water at 20°C 48 g/L. Soluble in alcohol, chloroform and ethyl acetate. Solubility in methanol (almost transparency).
• Punto de inflamación (°F): 204.8 °F
• Punto de inflamación (°C): 95°C(203°F)
• Punto de ebullición (°C): 208-210°C
• Punto de fusión (°C): 41°C
• Peso molecular: 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