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Home > Boronic Acids > 1036990-30-3
1036990-30-3 | 5-(3-(2,2,2-Trifluoroethyl)ureido)pyridine-3-boronic acid pinacol ester
CAS No: 1036990-30-3 Catalog No: AG00HA5U MDL No:MFCD13191359
Product Description
Catalog Number:
AG00HA5U
Chemical Name:
5-(3-(2,2,2-Trifluoroethyl)ureido)pyridine-3-boronic acid pinacol ester
CAS Number:
1036990-30-3
Molecular Formula:
C14H19BF3N3O3
Molecular Weight:
345.1252
MDL Number:
MFCD13191359
IUPAC Name:
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-3-(2,2,2-trifluoroethyl)urea
InChI:
InChI=1S/C14H19BF3N3O3/c1-12(2)13(3,4)24-15(23-12)9-5-10(7-19-6-9)21-11(22)20-8-14(16,17)18/h5-7H,8H2,1-4H3,(H2,20,21,22)
InChI Key:
GKOLZEUCWBWXIV-UHFFFAOYSA-N
SMILES:
O=C(Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C)NCC(F)(F)F
Properties
Complexity:
458
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.147g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
345.129g/mol
Monoisotopic Mass:
345.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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