5-Hydroxynicotinic Acid Methyl Ester - ≥98% , CAS No.30766-22-4

CAS: 30766-22-4 Cat. No.: H128111 Molecular Weight: 153.14 Beilstein Registry Number: 22(5)5,113 EC Number: 624-612-8

GRADE & PURITY ≥98%

Synonyms

5-hydroxy nicotinic acid methyl ester | AB04590 | FT-0655068 | NSC605540 | NSC-605540 | H0841 | Methyl 5-hydroxy-3-pyridinecarboxylate, 97% | SCHEMBL342817 | Methyl 5-hydroxynicotinate | methyl 5-hydroxynicotinate- | methyl-5-hydroxypyridine-3-carboxylate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

5-hydroxy nicotinic acid methyl ester | AB04590 | FT-0655068 | NSC605540 | NSC-605540 | H0841 | Methyl 5-hydroxy-3-pyridinecarboxylate, 97% | SCHEMBL342817 | Methyl 5-hydroxynicotinate | methyl 5-hydroxynicotinate- | methyl-5-hydroxypyridine-3-carboxylate

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189628
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189628
• Canonical Smiles: COC(=O)C1=CC(=CN=C1)O
• IUPAC Name: methyl 5-hydroxypyridine-3-carboxylate
• InChIKey: KJJSHOHQQHACLE-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO3/c1-11-7(10)5-2-6(9)4-8-3-5/h2-4,9H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CN=C1)O
• WGK Germany: 3
• Molecular Weight: 153.14
• Beilstein: 22(5)5,113
• Reaxy-Rn: 473048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=473048&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: Hydroxypyridines 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 - Hydroxypyridine - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 190 °C
• Molecular Weight: 153.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 153.043 Da
• Monoisotopic Mass: 153.043 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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