4-Chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine - ≥97% , CAS No.876343-10-1

CAS: 876343-10-1 Cat. No.: C177859 Molecular Weight: 279.47 EC Number: 837-993-2

GRADE & PURITY ≥97%

Synonyms

SCHEMBL5005506 | FT-0646638 | SY097908 | EN300-1644704 | MFCD11518919 | AKOS028109153 | DS-10847 | PB17849 | 1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-iodo- | Z1269127386 | DXPVKZYVQANEDW-UHFFFAOYSA-N | A842311 | 4-CHLORO-6-IODO-7H-PYRROLO[2,3-D]PYRIMIDINE

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

SCHEMBL5005506 | FT-0646638 | SY097908 | EN300-1644704 | MFCD11518919 | AKOS028109153 | DS-10847 | PB17849 | 1H-Pyrrolo[2, 3-d]pyrimidine, 4-chloro-6-iodo- | Z1269127386 | DXPVKZYVQANEDW-UHFFFAOYSA-N | A842311 | 4-CHLORO-6-IODO-7H-PYRROLO[2, 3-D]PYRIMIDINE

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(NC2=C1C(=NC=N2)Cl)I
• IUPAC Name: 4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine
• InChIKey: DXPVKZYVQANEDW-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClIN3/c7-5-3-1-4(8)11-6(3)10-2-9-5/h1-2H,(H,9,10,11)
• Isomeric SMILES: C1=C(NC2=C1C(=NC=N2)Cl)I
• Molecular Weight: 279.47
• Reaxy-Rn: 14520690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14520690&ln=

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: Halopyrimidines Substituted pyrroles Aryl iodides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Aryl iodide - Pyrimidine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organoiodide - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen 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

• Sensitivity: light sensitive；Moisture sensitive
• Molecular Weight: 279.460 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 278.906 Da
• Monoisotopic Mass: 278.906 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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