tert-Butyl 4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine-7-carboxylate - ≥98% , CAS No.1244855-76-2

CAS: 1244855-76-2 Cat. No.: T586750 Molecular Weight: 379.58 PubChem CID: 57416864

GRADE & PURITY ≥98%

Synonyms

C11H11ClIN3O2 | s10409 | A1-43884 | 4-Chloro-5-iodo-pyrrolo[2,3-d]pyrimidine-7-carboxylicacidtert-butylester | 4-Chloro-5-iodo-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid tert-butyl ester | A920476 | tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-car

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

C11H11ClIN3O2 | s10409 | A1-43884 | 4-Chloro-5-iodo-pyrrolo[2, 3-d]pyrimidine-7-carboxylicacidtert-butylester | 4-Chloro-5-iodo-pyrrolo[2, 3-d]pyrimidine-7-carboxylic acid tert-butyl ester | A920476 | tert-butyl 4-chloro-5-iodopyrrolo[2, 3-d]pyrimidine-7-car

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=C(C2=C1N=CN=C2Cl)I
• IUPAC Name: tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
• InChIKey: AGIMUTXQXSASMW-UHFFFAOYSA-N
• INCHI: 1S/C11H11ClIN3O2/c1-11(2,3)18-10(17)16-4-6(13)7-8(12)14-5-15-9(7)16/h4-5H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=C(C2=C1N=CN=C2Cl)I
• PubChem CID: 57416864
• Molecular Weight: 379.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrrole carboxylic acids and derivatives Halopyrimidines Substituted pyrroles Aryl iodides Aryl chlorides Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Pyrrole-1-carboxylic acid or derivatives - Halopyrimidine - Aryl chloride - Aryl halide - Aryl iodide - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carbonic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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: 379.580 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 378.958 Da
• Monoisotopic Mass: 378.958 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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