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1242156-76-8 | 1(2H)-Phthalazinone, 2-[2-[(acetyloxy)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(1,1-dimethylethyl)-8-fluoro-
CAS No: 1242156-76-8 Catalog No: AG000LOX MDL No:MFCD26403976
Product Description
Catalog Number:
AG000LOX
Chemical Name:
1(2H)-Phthalazinone, 2-[2-[(acetyloxy)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(1,1-dimethylethyl)-8-fluoro-
CAS Number:
1242156-76-8
Molecular Formula:
C27H32BFN2O5
Molecular Weight:
494.3628
MDL Number:
MFCD26403976
IUPAC Name:
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
InChI:
InChI=1S/C27H32BFN2O5/c1-16(32)34-15-19-20(28-35-26(5,6)27(7,8)36-28)10-9-11-22(19)31-24(33)23-17(14-30-31)12-18(13-21(23)29)25(2,3)4/h9-14H,15H2,1-8H3
InChI Key:
GGSYPPKCJLBSRP-UHFFFAOYSA-N
SMILES:
CC(=O)OCc1c(cccc1n1ncc2c(c1=O)c(F)cc(c2)C(C)(C)C)B1OC(C(O1)(C)C)(C)C
Properties
Complexity:
872
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.239g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
494.37g/mol
Monoisotopic Mass:
494.239g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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