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Home > Boronic Acids > 1312201-00-5
1312201-00-5 | Boronic acid, B-[4-[[4-[(Z)-[3-[(4-fluorophenyl)Methyl]-2,4-dioxo-5-thiazolidinylidene]Methyl]phenoxy]Methyl]phenyl]-
CAS No: 1312201-00-5 Catalog No: AG000VQJ MDL No:MFCD28016544
Product Description
Catalog Number:
AG000VQJ
Chemical Name:
Boronic acid, B-[4-[[4-[(Z)-[3-[(4-fluorophenyl)Methyl]-2,4-dioxo-5-thiazolidinylidene]Methyl]phenoxy]Methyl]phenyl]-
CAS Number:
1312201-00-5
Molecular Formula:
C24H19BFNO5S
Molecular Weight:
463.2858
MDL Number:
MFCD28016544
IUPAC Name:
[4-[[4-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
InChI:
InChI=1S/C24H19BFNO5S/c26-20-9-3-17(4-10-20)14-27-23(28)22(33-24(27)29)13-16-5-11-21(12-6-16)32-15-18-1-7-19(8-2-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
InChI Key:
BRWUZCBSWABPMR-XKZIYDEJSA-N
SMILES:
Fc1ccc(cc1)CN1C(=O)S/C(=C\c2ccc(cc2)OCc2ccc(cc2)B(O)O)/C1=O
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
463.106g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
463.286g/mol
Monoisotopic Mass:
463.106g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Structure-based design of novel boronic acid-based inhibitors of autotaxin. | Journal of medicinal chemistry 20110714 |
| Discovery and optimization of boronic acid based inhibitors of autotaxin. | Journal of medicinal chemistry 20100708 |
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