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Home > Boronic Acids > 939968-45-3
939968-45-3 | 6-(3-(4-(Trifluoromethyl)pyridin-2-yl)ureido)pyridine-3-boronic acid pinacol ester
CAS No: 939968-45-3 Catalog No: AG00IHWJ MDL No:MFCD13191371
Product Description
Catalog Number:
AG00IHWJ
Chemical Name:
6-(3-(4-(Trifluoromethyl)pyridin-2-yl)ureido)pyridine-3-boronic acid pinacol ester
CAS Number:
939968-45-3
Molecular Formula:
C18H20BF3N4O3
Molecular Weight:
408.1826
MDL Number:
MFCD13191371
IUPAC Name:
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]-3-[4-(trifluoromethyl)pyridin-2-yl]urea
InChI:
InChI=1S/C18H20BF3N4O3/c1-16(2)17(3,4)29-19(28-16)12-5-6-13(24-10-12)25-15(27)26-14-9-11(7-8-23-14)18(20,21)22/h5-10H,1-4H3,(H2,23,24,25,26,27)
InChI Key:
TXJIUHWJAOAVNW-UHFFFAOYSA-N
SMILES:
O=C(Nc1nccc(c1)C(F)(F)F)Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.158g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
408.188g/mol
Monoisotopic Mass:
408.158g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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