Methyl nicotinate - 10mM in DMSO , CAS No.93-60-7

CAS: 93-60-7 Cat. No.: M426993 Summenformel: C₇H₇NO₂ Molekulargewicht: 137.14 Beilstein Registry Number: 113951 EG-Nummer: 202-261-8

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

528773126

Kanonisches Lächeln

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

Isomere SMILES

COC(=O)C1=CN=CC=C1

WGK Deutschland

3

RTECS

QT1925000

Molekulargewicht

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
    • Klasse Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

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VDR Tclin Vitamin D receptor (26531 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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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)

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

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Hdac6 Histone deacetylase 6 (222 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 204.8 °F
• Flammpunkt (°C): 95°C(203°F)
• Siedepunkt (°C): 208-210°C
• Schmelzpunkt (°C): 41°C
• Molekulargewicht: 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