2-Cyanophenylboronic acid MIDA ester
Product Information
Molecular Formula
C12H11BN2O4
Molecular Weight
258.04
Description
Suzuki Cross-Coupling with MIDA Boronates
Synonyms
2-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
IUPAC Name
2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3
InChI Key
RBAKTQMELMUSRQ-UHFFFAOYSA-N
Melting Point
207-212 °C
Flash Point
Not applicable
Purity
97%
Safety Information
Hazards
H302 + H312 + H332
Precautionary Statement
P280 - P301 + P312 + P330 - P302 + P352 + P312 - P304 + P340 + P312
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
258.0811870 g/mol
Monoisotopic Mass
258.0811870 g/mol
Topological Polar Surface Area
79.6Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
399
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
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| JP-2020503348-A | Pyridin-3-ylacetic acid derivatives as inhibitors of human immunodeficiency virus replication | 2017-01-03 |
| US-2020055839-A1 | Pyridin-3-yl acetic acid derivatives as inhibitors of human immunodeficiency virus replication | 2017-01-03 |
