3-Hydroxyisonicotinic Acid - ≥98%(HPLC) , CAS No.10128-71-9

CAS: 10128-71-9 Cat. No.: H137930 Molecular Weight: 139.11 EC Number: 805-840-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL2562774 | W-204401 | 4-PYRIDINECARBOXYLIC ACID, 3-HYDROXY- | FT-0615826 | AC-907/25004511 | AKOS005070464 | H1377 | JEHGATQUCUYHJL-UHFFFAOYSA-N | 3-Hydroxyisonicontinic acid | 3-hydroxy-4-pyridinecarboxylicacid | 3-Hydroxy-4-pyridinecarboxylic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL2562774 | W-204401 | 4-PYRIDINECARBOXYLIC ACID, 3-HYDROXY- | FT-0615826 | AC-907/25004511 | AKOS005070464 | H1377 | JEHGATQUCUYHJL-UHFFFAOYSA-N | 3-Hydroxyisonicontinic acid | 3-hydroxy-4-pyridinecarboxylicacid | 3-Hydroxy-4-pyridinecarboxylic acid

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488189906
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189906
• Canonical Smiles: C1=CN=CC(=C1C(=O)O)O
• IUPAC Name: 3-hydroxypyridine-4-carboxylic acid
• InChIKey: JEHGATQUCUYHJL-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)
• Isomeric SMILES: C1=CN=CC(=C1C(=O)O)O
• Molecular Weight: 139.11
• Reaxy-Rn: 383677
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383677&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 Vinylogous acids Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Hydroxypyridine - Vinylogous acid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - 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): 315°C
• Molecular Weight: 139.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 139.027 Da
• Monoisotopic Mass: 139.027 Da
• Topological Polar Surface Area: 70.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 137.000
• 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