Methyl 4-(hydroxymethyl)pyridine-2-carboxylate - ≥95% , CAS No.317335-15-2

CAS: 317335-15-2 Cat. No.: M192691 Molecular Weight: 167.16 EC Number: 681-662-3

GRADE & PURITY ≥95%

Synonyms

AMY14122 | DTXSID10630559 | J-018525 | 4-hydroxymethylpyridin-2-carboxylic acid methyl ester | A852138 | Methyl 4-hydroxymethyl-pyridine-2-carboxylate | Methyl 4-hydroxymethylpyridine-2-carboxylate | SB21164 | 4-(Hydroxymethyl)-2-pyridinecarboxylic acid m

Storage

Room temperature

Shipped In

Normal

Overview

application：

Methyl 4-(hydroxymethyl)pyridine-2 is used as an intermediate in pharmaceuticals and also finds use in chemical research.

Specifications

Synonyms

AMY14122 | DTXSID10630559 | J-018525 | 4-hydroxymethylpyridin-2-carboxylic acid methyl ester | A852138 | Methyl 4-hydroxymethyl-pyridine-2-carboxylate | Methyl 4-hydroxymethylpyridine-2-carboxylate | SB21164 | 4-(Hydroxymethyl)-2-pyridinecarboxylic acid m

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488200279
• Canonical Smiles: COC(=O)C1=NC=CC(=C1)CO
• IUPAC Name: methyl 4-(hydroxymethyl)pyridine-2-carboxylate
• InChIKey: WEIFQBALQLWZFZ-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-8(11)7-4-6(5-10)2-3-9-7/h2-4,10H,5H2,1H3
• Isomeric SMILES: COC(=O)C1=NC=CC(=C1)CO
• Molecular Weight: 167.16
• Reaxy-Rn: 11494076
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11494076&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 Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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

• Melt Point(°C): 74-76°
• Molecular Weight: 167.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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