Methyl 4-hydroxynicotinate - ≥98% , CAS No.67367-24-2

CAS: 67367-24-2 Cat. No.: M589845 Summenformel: C₇H₇NO₃ Molekulargewicht: 153.14 EG-Nummer: 800-392-0

GRADE & PURITY ≥98%

Synonyms

4-Oxo-1,4-dihydro-pyridine-3-carboxylic acid methyl ester | FT-0650011 | Methyl 4-oxo-1H-pyridine-3-carboxylate | F30285 | METHYL4-HYDROXYNICOTINATE | D83219 | SCHEMBL16694755 | AC-6153 | 3-pyridinecarboxylic acid,1,4-dihydro-4-oxo-,methyl ester | 4-Hydro

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

4-Oxo-1,4-dihydro-pyridine-3-carboxylic acid methyl ester | FT-0650011 | Methyl 4-oxo-1H-pyridine-3-carboxylate | F30285 | METHYL4-HYDROXYNICOTINATE | D83219 | SCHEMBL16694755 | AC-6153 | 3-pyridinecarboxylic acid,1,4-dihydro-4-oxo-,methyl ester | 4-Hydro

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 528760996
• Kanonisches Lächeln: COC(=O)C1=CNC=CC1=O
• IUPAC Name: methyl 4-oxo-1H-pyridine-3-carboxylate
• InChIKey: IHBXKOZLARNEHF-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO3/c1-11-7(10)5-4-8-3-2-6(5)9/h2-4H,1H3,(H,8,9)
• Isomere SMILES: COC(=O)C1=CNC=CC1=O
• Alternative CAS-Nummer: 67367-25-3
• Molekulargewicht: 153.14
• Reaxy-Rn: 6136776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6136776&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 Vinylogous amides Methyl esters Heteroaromatic compounds Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Hydropyridine - Methyl ester - Vinylogous amide - Heteroaromatic compound - Cyclic ketone - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

• Siedepunkt (°C): 272.9 °C at 760 mmHg
• Molekulargewicht: 153.140 g/mol
• XLogP3: 0.200
• 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: 55.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 252.000
• 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