3-(piperidin-1-ylmethyl)phenylboronic acid
Product Information
Molecular Formula
C12H18BNO2
Molecular Weight
219.09
Description
As a boronic acid derivative, 3-(piperidin-1-ylmethyl)phenylboronic acid exerts robust inhibitory effects on specific enzymes implicated in intricate cellular pathways. Its remarkable potential lies in its ability to selectively target distinct routes associated with diverse malignancies, diabetes, and inflammatory ailments.
Synonyms
(3-(Piperidin-1-ylmethyl)phenyl)boronic acid; [3-(piperidin-1-ylmethyl)phenyl]boronic acid; {3-[(Piperidin-1-yl)methyl]phenyl}boronic acid; 3-(1-Piperidylmethyl)phenylboronic Acid; 3-(1-Piperidinylmethyl)phenylboronic acid; (3-(Piperidin-1-ylmethyl)phenyl)boronicacid; 3-(piperidin-1-ylmethyl)phenylboronic acid; boronic acid, [3-(1-piperidinylmethyl)phenyl]-, hydrochloride
IUPAC Name
[3-(piperidin-1-ylmethyl)phenyl]boronic acid
SMILES
B(C1=CC(=CC=C1)CN2CCCCC2)(O)O
InChI
InChI=1S/C12H18BNO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9,15-16H,1-3,7-8,10H2
InChI Key
XXOOQRVPTGXIAP-UHFFFAOYSA-N
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
219.1430590 g/mol
Monoisotopic Mass
219.1430590 g/mol
Topological Polar Surface Area
43.7Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
207
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
