2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine - CAS 1310404-27-3
Catalog: |
BB062494 |
Product Name: |
2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine |
CAS: |
1310404-27-3 |
Synonyms: |
2-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine |
IUPAC Name: | 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine |
Description: | 2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is an ITK inhibitor that can treat inflammation and cancer. |
Molecular Weight: | 240.49 |
Molecular Formula: | C10H14BN2O2Cl |
Canonical SMILES: | B1(OC(C(O1)(C)C)(C)C)C2=NC(=NC=C2)Cl |
InChI: | InChI=1S/C10H14BClN2O2/c1-9(2)10(3,4)16-11(15-9)7-5-6-13-8(12)14-7/h5-6H,1-4H3 |
InChI Key: | QQSUAGFVCYBRDH-UHFFFAOYSA-N |
References: | Jacobsen, E.J., et.al. PCT Int. Appl. WO 2015112847 A1, 267, (2015). |
Complexity: | 260 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 240.0836856 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 240.0836856 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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