4-Cyano-3-isopropoxyphenylboronic acid
Product Information
Molecular Formula
C10H12BNO3
Molecular Weight
205.02
Description
4-Cyano-3-isopropoxyphenylboronic acid can serve as a catalyst in the creation of formidable inhibitors, selectively aimed at combating a plethora of cancer-associated enzymes.
Synonyms
(4-cyano-3-propan-2-yloxyphenyl)boronic acid; (4-Cyano-3-isopropoxyphenyl)boronicacid; (4-Cyano-3-isopropoxyphenyl)boronic acid; 4-Cyano-3-isopropoxyphenylboronic acid; Boronic acid, B-[4-cyano-3-(1-methylethoxy)phenyl]-
IUPAC Name
(4-cyano-3-propan-2-yloxyphenyl)boronic acid
SMILES
B(C1=CC(=C(C=C1)C#N)OC(C)C)(O)O
InChI
InChI=1S/C10H12BNO3/c1-7(2)15-10-5-9(11(13)14)4-3-8(10)6-12/h3-5,7,13-14H,1-2H3
InChI Key
XRTVNVUITJLVSU-UHFFFAOYSA-N
Flash Point
Not applicable
Safety Information
Hazards
H302
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
205.0910234 g/mol
Monoisotopic Mass
205.0910234 g/mol
Topological Polar Surface Area
73.5Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
248
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
