methyl 5-{[(tert-butoxy)carbonyl]amino}-2-fluoropyridine-4-carboxylate - ≥97%

Cat. No.: M176063

GRADE & PURITY ≥97%

Synonyms

DTXSID40725321 | Methyl 5-[(tert-butoxycarbonyl)amino]-2-fluoropyridine-4-carboxylate | P10859 | METHYL 5-(BOC-AMINO)-2-FLUOROISONICOTINATE | methyl 2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate | METHYL 5-(BOC-AMINO)-2-FLUOROPY

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID40725321 | Methyl 5-[(tert-butoxycarbonyl)amino]-2-fluoropyridine-4-carboxylate | P10859 | METHYL 5-(BOC-AMINO)-2-FLUOROISONICOTINATE | methyl 2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate | METHYL 5-(BOC-AMINO)-2-FLUOROPY

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=CN=C(C=C1C(=O)OC)F
• IUPAC Name: methyl 2-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
• InChIKey: IXYMQZDMTVQOMZ-UHFFFAOYSA-N
• INCHI: 1S/C12H15FN2O4/c1-12(2,3)19-11(17)15-8-6-14-9(13)5-7(8)10(16)18-4/h5-6H,1-4H3,(H,15,17)

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: 2-halopyridines Aryl fluorides Vinylogous amides Methyl esters Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl fluoride - Aryl halide - Carbamic acid ester - Methyl ester - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - 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

• Molecular Weight: 270.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 270.102 Da
• Monoisotopic Mass: 270.102 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 343.000
• 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