6-Chloro-7-deazapurine - CAS 3680-69-1
Catalog: |
BB023084 |
Product Name: |
6-Chloro-7-deazapurine |
CAS: |
3680-69-1 |
Synonyms: |
4-Chloro-1H-pyrrolo[2,3-d]pyrimidine; 4-Chloropyrrolo[2,3-d]pyrimidine; NSC 64952 |
Related CAS: | 1243346-92-0 (monohydrochloride) |
IUPAC Name: | 4-chloro-7H-pyrrolo[2,3-d]pyrimidine |
Description: | One of the impurities of Tofacitinib, which is a Janus kinase inhibitor and could be used against rheumatoid arthritis. |
Molecular Weight: | 153.57 |
Molecular Formula: | C6H4ClN3 |
Canonical SMILES: | C1=CNC2=C1C(=NC=N2)Cl |
InChI: | InChI=1S/C6H4ClN3/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H,8,9,10) |
InChI Key: | BPTCCCTWWAUJRK-UHFFFAOYSA-N |
Boiling Point: | 289.2±50.0°C (Predicted) |
Melting Point: | 188-194°C |
Purity: | ≥98% by HPLC |
Density: | 1.61±0.1 g/cm3 (Predicted) |
Solubility: | Soluble in DMSO (Slightly), Methanol (Slightly) |
Appearance: | Yellow to Dark Brown Solid |
Storage: | Store at -20°C |
MDL: | MFCD01686865 |
LogP: | 1.61130 |
GHS Hazard Statement: | H301 (82.76%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113354650-A | Preparation method of 4-chloro-7H-pyrrolo [2,3-d ] pyrimidine-5-carbonitrile | 20210715 |
CN-113336761-A | Preparation method of JAK inhibitor key intermediate | 20210605 |
CN-112679508-A | Preparation method of tofacitinib intermediate | 20210309 |
CN-112679506-A | Preparation method of tofacitinib citrate | 20210112 |
CN-111909156-A | Preparation method of olatinib maleate | 20200825 |
PMID | Publication Date | Title | Journal |
27018889 | 20160501 | Essential biphasic role for JAK3 catalytic activity in IL-2 receptor signaling | Nature chemical biology |
23559483 | 20130501 | Synthesis and cytostatic and antiviral activities of 2'-deoxy-2',2'-difluororibo- and 2'-deoxy-2'-fluororibonucleosides derived from 7-(Het)aryl-7-deazaadenines | ChemMedChem |
22969561 | 20120901 | 4-Chloro-1H-pyrrolo-[2,3-d]pyrimidine | Acta crystallographica. Section E, Structure reports online |
21134754 | 20110101 | Phosphoramidate pronucleotides of cytostatic 6-aryl-7-deazapurine ribonucleosides | Bioorganic & medicinal chemistry |
16275078 | 20060115 | Synthesis and antiviral activity of 7-deazaneplanocin A against orthopoxviruses (vaccinia and cowpox virus) | Bioorganic & medicinal chemistry letters |
Complexity: | 130 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 153.0093748 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 153.0093748 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 41.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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