Ethyl 5-iodothiazole-4-carboxylate - ≥95% , CAS No.900530-64-5

CAS: 900530-64-5 Cat. No.: E1068461 Formula: C₆H₆INO₂S Peso molecolare: 283.090 Numero EC: 884-772-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)C1=C(SC=N1)I

IUPAC Name

ethyl 5-iodo-1,3-thiazole-4-carboxylate

InChIKey

XMDZWPSEQYJMHL-UHFFFAOYSA-N

INCHI

1S/C6H6INO2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3

Peso molecolare

283.090

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: 4,5-disubstituted thiazoles Aryl iodides Vinylogous halides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 4,5-disubstituted 1,3-thiazole - Aryl halide - Aryl iodide - Heteroaromatic compound - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 283.090 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.916 Da
• Monoisotopic Mass: 282.916 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 156.000
• 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