6-Hydroxy-5-methoxynicotinic acid - ≥97% , CAS No.1171919-98-4

CAS: 1171919-98-4 Cat. No.: H166200 Summenformel: C₇H₇NO₄ Molekulargewicht: 169.13 EG-Nummer: 835-069-3

GRADE & PURITY ≥97%

Synonyms

J-003534 | MFCD12401649 | WWB91998 | EN300-343872 | 3-Pyridinecarboxylic acid, 1,6-dihydro-5-methoxy-6-oxo- | SB52493 | 1171919-98-4 | A898691 | DTXSID00674048 | 5-methoxy-6-oxo-1H-pyridine-3-carboxylic acid | BS-19296 | 6-Hydroxy-5-methoxynicotinic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

J-003534 | MFCD12401649 | WWB91998 | EN300-343872 | 3-Pyridinecarboxylic acid, 1,6-dihydro-5-methoxy-6-oxo- | SB52493 | 1171919-98-4 | A898691 | DTXSID00674048 | 5-methoxy-6-oxo-1H-pyridine-3-carboxylic acid | BS-19296 | 6-Hydroxy-5-methoxynicotinic acid

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: COC1=CC(=CNC1=O)C(=O)O
• IUPAC Name: 5-methoxy-6-oxo-1H-pyridine-3-carboxylic acid
• InChIKey: ZITCWCFJHLJFOA-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO4/c1-12-5-2-4(7(10)11)3-8-6(5)9/h2-3H,1H3,(H,8,9)(H,10,11)
• Isomere SMILES: COC1=CC(=CNC1=O)C(=O)O
• WGK Deutschland: 3
• Molekulargewicht: 169.13
• Reaxy-Rn: 19697904
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19697904&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: Dihydropyridinecarboxylic acids and derivatives Pyridinones Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Alkyl aryl ether - Dihydropyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 169.130 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.038 Da
• Monoisotopic Mass: 169.038 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 290.000
• 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