4-Chloro-5-nitro-7H-pyrrolo[2，3-d]pyrimidine - ≥95% , CAS No.22277-01-6

CAS: 22277-01-6 Cat. No.: C709733 Molecular Weight: 198.57 PubChem CID: 5380709

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.5

Names and Identifiers

• Canonical Smiles: C1=C(C2=C(N1)N=CN=C2Cl)[N+](=O)[O-]
• IUPAC Name: 4-chloro-5-nitro-7H-pyrrolo[2,3-d]pyrimidine
• InChIKey: FTYXRILYMGQZIW-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClN4O2/c7-5-4-3(11(12)13)1-8-6(4)10-2-9-5/h1-2H,(H,8,9,10)
• Isomeric SMILES: C1=C(C2=C(N1)N=CN=C2Cl)[N+](=O)[O-]
• PubChem CID: 5380709
• Molecular Weight: 198.57

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: Nitroaromatic compounds Halopyrimidines Substituted pyrroles Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Nitroaromatic compound - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic salt - Organic oxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - 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: 198.570 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 197.994 Da
• Monoisotopic Mass: 197.994 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 221.000
• 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