6-(Methoxycarbonyl)nicotinic Acid - ≥98% , CAS No.17874-76-9

CAS: 17874-76-9 Cat. No.: M182200 Molecular Weight: 181.1 EC Number: 692-286-4

GRADE & PURITY ≥98%

Synonyms

6-(methoxycarbonyl)pyridine-3-carboxylic acid | 6-carbomethoxynicotinic acid | 6-methoxycarbonylpyridine-3-carboxylic acid | EN300-11686574 | AKOS005135893 | 6-(Methoxycarbonyl)nicotinic acid;6-Methoxycarbonylpyridine-3-carboxylic acid | pyridine-2,5-dica

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

6-(methoxycarbonyl)pyridine-3-carboxylic acid | 6-carbomethoxynicotinic acid | 6-methoxycarbonylpyridine-3-carboxylic acid | EN300-11686574 | AKOS005135893 | 6-(Methoxycarbonyl)nicotinic acid;6-Methoxycarbonylpyridine-3-carboxylic acid | pyridine-2, 5-dica

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190414
• Canonical Smiles: COC(=O)C1=NC=C(C=C1)C(=O)O
• IUPAC Name: 6-methoxycarbonylpyridine-3-carboxylic acid
• InChIKey: QRSXLMSDECGEOU-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c1-13-8(12)6-3-2-5(4-9-6)7(10)11/h2-4H,1H3,(H,10,11)
• Isomeric SMILES: COC(=O)C1=NC=C(C=C1)C(=O)O
• Molecular Weight: 181.1
• Reaxy-Rn: 475199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=475199&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: Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Dicarboxylic acid or derivatives - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen 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

Chemical and Physical Properties

• Molecular Weight: 181.150 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 76.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 216.000
• 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