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Home > Boronic Acids > 190661-29-1
190661-29-1 | Boronic acid, B-[2-(phenylmethoxy)phenyl]-
CAS No: 190661-29-1 Catalog No: AG002EPH MDL No:MFCD01632206
Product Description
Catalog Number:
AG002EPH
Chemical Name:
Boronic acid, B-[2-(phenylmethoxy)phenyl]-
CAS Number:
190661-29-1
Molecular Formula:
C13H13BO3
Molecular Weight:
228.0515
MDL Number:
MFCD01632206
IUPAC Name:
(2-phenylmethoxyphenyl)boronic acid
InChI:
InChI=1S/C13H13BO3/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9,15-16H,10H2
InChI Key:
MCAIDINWZOCYQK-UHFFFAOYSA-N
SMILES:
OB(c1ccccc1OCc1ccccc1)O
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.096g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
228.054g/mol
Monoisotopic Mass:
228.096g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Identification of novel adenosine A(2A) receptor antagonists by virtual screening. | Journal of medicinal chemistry 20120308 |
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