2-Cyanophenylboronic Acid 1,3-Propanediol Ester
Product Information
Molecular Formula
C10H10NO2B
Molecular Weight
187.00
Description
2-Cyanophenylboronic Acid 1,3-Propanediol Ester (CAS# 172732-52-4) is used in the synthesis of AMPA receptor antagonists in the treatment of neurological diseases causing dysfunction of glutamatergic neurotransmission. Also used in the small scale synthesis of Perampanel (P285520), an AMPA receptor antagonist.
Synonyms
2-(1,3,2-dioxaborinan-2-yl)benzonitrile; 2-(1,3,2-dioxaborinan-2-yl)benzonitrile
IUPAC Name
2-(1,3,2-dioxaborinan-2-yl)benzonitrile
SMILES
B1(OCCCO1)C2=CC=CC=C2C#N
InChI
InChI=1S/C10H10BNO2/c12-8-9-4-1-2-5-10(9)11-13-6-3-7-14-11/h1-2,4-5H,3,6-7H2
InChI Key
REQZFVYFYAZUMG-UHFFFAOYSA-N
Boiling Point
372.4 °C at 760 mmHg
Melting Point
46-56 °C (lit.)
Purity
96 %
Density
1.13 g/cm3
LogP
0.69038
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
187.0804587 g/mol
Monoisotopic Mass
187.0804587 g/mol
Topological Polar Surface Area
42.2Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
232
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
