2,6-Dichloro-7-deazapurine - ≥98%(HPLC) , CAS No.90213-66-4

CAS: 90213-66-4 Cat. No.: D140077 Molecular Weight: 188.01 EC Number: 618-507-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

EN300-109601 | 2,4-dichloro-1H-pyrrolo[2,3-d]pyrimidine | AM20120301 | DTXSID60869938 | A2NE6H5F6Q | 2,4-Dichloro-7H-pyrrolo (2,3-d)pyrimidine | SCHEMBL352433 | GS-6918 | D4284 | HY-N6707 | PB30992 | BCP00152 | GHXBPCSSQOKKGB-UHFFFAOYSA-N | MFCD08059278 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

It is used as a pharmaceutical intermediate.

Specifications

Synonyms

EN300-109601 | 2, 4-dichloro-1H-pyrrolo[2, 3-d]pyrimidine | AM20120301 | DTXSID60869938 | A2NE6H5F6Q | 2, 4-Dichloro-7H-pyrrolo (2, 3-d)pyrimidine | SCHEMBL352433 | GS-6918 | D4284 | HY-N6707 | PB30992 | BCP00152 | GHXBPCSSQOKKGB-UHFFFAOYSA-N | MFCD08059278 |

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504767574
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767574
• Canonical Smiles: C1=CNC2=C1C(=NC(=N2)Cl)Cl
• IUPAC Name: 2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• InChIKey: GHXBPCSSQOKKGB-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl2N3/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H,9,10,11)
• Isomeric SMILES: C1=CNC2=C1C(=NC(=N2)Cl)Cl
• Molecular Weight: 188.01
• Reaxy-Rn: 5258274
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5258274&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: 2-halopyrimidines Aryl chlorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - 2-halopyrimidine - Halopyrimidine - Pyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen 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

• Solubility: Soluble in DMSO, Ethyl Acetate and Methanol
• Sensitivity: Light sensitive
• Melt Point(°C): 249.0-253.0℃
• Molecular Weight: 188.010 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 186.97 Da
• Monoisotopic Mass: 186.97 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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