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2-Methylpyridine-3-Boronic Acid Pinacol Ester
CAS: 1012084-56-8 | C12H18BNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1012084-56-8
Molecular Formula:
C12H18BNO2
Molecular Mass:
219.09 g/mol
Names and Synonyms:
2-Methylpyridine-3-Boronic Acid Pinacol Ester
Pyridine, 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine
2-Methylpyridine-3-boronic acid pinacol ester
(2-Methylpyridin-3-yl)boronic acid pinacol ester
2-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Identifiers:
SMILES:
Cc1ncccc1B1OC(C)(C)C(C)(C)O1
InChI:
InChI=1S/C12H18BNO2/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.09 g/mol | CAS Common Chemistry |
| 219.09299999999996 g/mol | RDKit | |
| 219.143059216 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(B2OC(C)(C)C(O2)(C)C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18BNO2/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WXPRMDIXTKNFIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methylpyridine-3-boronic acid pinacol ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 31.35 Ų | RDKit |
| LogP | 1.6892199999999997 | RDKit |
| Molar Refractivity | 64.69000000000004 | RDKit |
