200,000+ products from a single source!
sales@angenechem.com
Home > Boronic Acids > 1312201-54-9
1312201-54-9 | Boronic acid, B-[4-[[4-[(E)-[1-[(4-fluorophenyl)Methyl]-2,5-dioxo-3-pyrrolidinylidene]Methyl]phenoxy]Methyl]phenyl]-
CAS No: 1312201-54-9 Catalog No: AG000VQI MDL No:
Product Description
Catalog Number:
AG000VQI
Chemical Name:
Boronic acid, B-[4-[[4-[(E)-[1-[(4-fluorophenyl)Methyl]-2,5-dioxo-3-pyrrolidinylidene]Methyl]phenoxy]Methyl]phenyl]-
CAS Number:
1312201-54-9
Molecular Formula:
C25H21BFNO5
Molecular Weight:
445.2473
IUPAC Name:
[4-[[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-3-ylidene]methyl]phenoxy]methyl]phenyl]boronic acid
InChI:
InChI=1S/C25H21BFNO5/c27-22-9-3-18(4-10-22)15-28-24(29)14-20(25(28)30)13-17-5-11-23(12-6-17)33-16-19-1-7-21(8-2-19)26(31)32/h1-13,31-32H,14-16H2/b20-13+
InChI Key:
GXUCEGPEJNEJPP-DEDYPNTBSA-N
SMILES:
Fc1ccc(cc1)CN1C(=O)C/C(=C\c2ccc(cc2)OCc2ccc(cc2)B(O)O)/C1=O
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
445.15g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
445.253g/mol
Monoisotopic Mass:
445.15g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
87.1A^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 |
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.