1,1-Dimethylethyl N-(4-fluoro-3-iodo-2-pyridinyl)carbamate - ≥95% , CAS No.1237535-77-1

CAS: 1237535-77-1 Cat. No.: D1327230 Molecular Weight: 338.11 EC Number: 868-271-5 PubChem CID: 51354889

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC1=NC=CC(=C1I)F
• IUPAC Name: tert-butyl N-(4-fluoro-3-iodopyridin-2-yl)carbamate
• InChIKey: PUWIRYZSDQKVII-UHFFFAOYSA-N
• INCHI: 1S/C10H12FIN2O2/c1-10(2,3)16-9(15)14-8-7(12)6(11)4-5-13-8/h4-5H,1-3H3,(H,13,14,15)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=NC=CC(=C1I)F
• PubChem CID: 51354889
• Molecular Weight: 338.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: Methylpyridines 2-halopyridines Imidolactams Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Vinyl iodides Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Iodoalkenes Fluoroalkenes Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Methylpyridine - Imidolactam - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Iodoalkene - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl iodide - Vinyl halide - Vinyl fluoride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom.
• 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: 338.120 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 337.993 Da
• Monoisotopic Mass: 337.993 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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