(2-Chloro-4-iodo-pyridin-3-yl)-carbamic acid tert-butyl ester - Reagent grade , CAS No.855784-39-3

CAS: 855784-39-3 Cat. No.: C479569 Peso molecular: 354.58 Número EC: 813-578-1

GRADE & PURITY Reagent Grade

Synonyms

DTXSID60640062 | tert-Butyl (2-chloro-4-iodopyridin-3-yl)carbamate | tert-butyl N-(2-chloro-4-iodopyridin-3-yl)carbamate | QXFGNLGUJYXDFX-UHFFFAOYSA-N | (2-Chloro-4-iodo-pyridin-3-yl)-carbamic acidtert-butyl ester | A841369 | AKOS015838213 | AB43763 | ter

Storage

Room temperature

Specifications

Sinónimos

DTXSID60640062 | tert-Butyl (2-chloro-4-iodopyridin-3-yl)carbamate | tert-butyl N-(2-chloro-4-iodopyridin-3-yl)carbamate | QXFGNLGUJYXDFX-UHFFFAOYSA-N | (2-Chloro-4-iodo-pyridin-3-yl)-carbamic acidtert-butyl ester | A841369 | AKOS015838213 | AB43763 | ter

Especificaciones y pureza

Reagent grade

Información jurídica

Product of Adesis

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Reagent Grade

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=C(C=CN=C1Cl)I
• IUPAC Name: tert-butyl N-(2-chloro-4-iodopyridin-3-yl)carbamate
• InChIKey: QXFGNLGUJYXDFX-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClIN2O2/c1-10(2,3)16-9(15)14-7-6(12)4-5-13-8(7)11/h4-5H,1-3H3,(H,14,15)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1=C(C=CN=C1Cl)I
• Peso molecular: 354.58
• Reaxy-Rn: 15578326
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15578326&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Polyhalopyridines
• Alternative Parents: 2-halopyridines Aryl iodides Aryl chlorides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Aryl iodide - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 128-130°
• Peso molecular: 354.570 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 353.963 Da
• Monoisotopic Mass: 353.963 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