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Home > Boronic Acids > 479411-94-4
479411-94-4 | 2-(3-Chloro-5-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS No: 479411-94-4 Catalog No: AG006YEG MDL No:
Product Description
Catalog Number:
AG006YEG
Chemical Name:
2-(3-Chloro-5-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CAS Number:
479411-94-4
Molecular Formula:
C12H15BClIO2
Molecular Weight:
364.4148
IUPAC Name:
2-(3-chloro-5-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
InChI:
InChI=1S/C12H15BClIO2/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7H,1-4H3
InChI Key:
UPLYDXJRCRVGLV-UHFFFAOYSA-N
SMILES:
Clc1cc(I)cc(c1)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
363.99g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
364.414g/mol
Monoisotopic Mass:
363.99g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
18.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Discovery of 1,2,4-triazine derivatives as adenosine A(2A) antagonists using structure based drug design. | Journal of medicinal chemistry 20120308 |
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